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Journal articles on the topic 'Transition metal defect model'

Author: Grafiati

Published: 4 June 2021

Last updated: 16 February 2022

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1

Давыдов, С. Ю., and О. В. Посредник. "Барьер Шоттки на контакте магнитного 3d-металла с полупроводником." Письма в журнал технической физики 47, no. 11 (2021): 37. http://dx.doi.org/10.21883/pjtf.2021.11.51006.18650.

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With the aim of the Friedel transition metal d-band model and semiconductor local defect state model the analytical expressions for metal – semiconductor charge transfer and Schottky barrier height are obtained. It is shown that the account of metal magnetization leads to the increase of the charge transfer and corresponding contribution to the Schottky barrier height. Numerical estimates are made for the contacts of Co and Ni with 6H- and 4H-SiC polytypes.

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2

Bishop, A. R., J. Tinka Gammel, and S. R. Phillpot. "Ground and defect states in a two band model of halogen-bridged transition metal linear chain complexes." Synthetic Metals 29, no. 2-3 (March 1989): 151–59. http://dx.doi.org/10.1016/0379-6779(89)90893-x.

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3

Huu Kien, Pham. "Study of Structural and Phase Transition of Nickel Metal." ISRN Materials Science 2014 (March 9, 2014): 1–6. http://dx.doi.org/10.1155/2014/253627.

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Annealing study of nickel metal in the temperature range 300–1000 K has been carried out using molecular dynamics (MD) simulations. The simulation is done for models containing 104 particles Ni at both crystalline and amorphous states. We obtain the change as a function of annealing time for the potential energy of system, pair radial distribution function (PRDF), and distribution of coordination number (DCN). The calculation shows that the aging slightly reduces the potential energy of system. This result evidences that the amorphous model undergoes different quasiequilibrated states during annealing. The crystalline model undergoes the slow relaxation which reduces the energy of system and eliminates structural defects in crystal lattices.

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4

Christenson, Eric T., Dervla T. Isaac, Karin Yoshida, Erion Lipo, Jin-Sik Kim, Rodolfo Ghirlando, Ralph R. Isberg, and Anirban Banerjee. "The iron-regulated vacuolar Legionella pneumophila MavN protein is a transition-metal transporter." Proceedings of the National Academy of Sciences 116, no. 36 (August 20, 2019): 17775–85. http://dx.doi.org/10.1073/pnas.1902806116.

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Legionella pneumophila causes a potentially fatal form of pneumonia by replicating within macrophages in the Legionella-containing vacuole (LCV). Bacterial survival and proliferation within the LCV rely on hundreds of secreted effector proteins comprising high functional redundancy. The vacuolar membrane-localized MavN, hypothesized to support iron transport, is unique among effectors because loss-of-function mutations result in severe intracellular growth defects. We show here an iron starvation response by L. pneumophila after infection of macrophages that was prematurely induced in the absence of MavN, consistent with MavN granting access to limiting cellular iron stores. MavN cysteine accessibilities to a membrane-impermeant label were determined during macrophage infections, revealing a topological pattern supporting multipass membrane transporter models. Mutations to several highly conserved residues that can take part in metal recognition and transport resulted in defective intracellular growth. Purified MavN and mutant derivatives were directly tested for transporter activity after heterologous purification and liposome reconstitution. Proteoliposomes harboring MavN exhibited robust transport of Fe2+, with the severity of defect of most mutants closely mimicking the magnitude of defects during intracellular growth. Surprisingly, MavN was equivalently proficient at transporting Fe2+, Mn2+, Co2+, or Zn2+. Consequently, flooding infected cells with either Mn2+ or Zn2+ allowed collaboration with iron to enhance intracellular growth of L. pneumophila ΔmavN strains, indicating a clear role for MavN in transporting each of these ions. These findings reveal that MavN is a transition-metal-ion transporter that plays a critical role in response to iron limitation during Legionella infection.

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5

RENDULIC, K. D., and A. WINKLER. "THE INFLUENCE OF SURFACE DEFECTS AND FOREIGN ATOMS ON THE ADSORPTION KINETICS." International Journal of Modern Physics B 03, no. 07 (July 1989): 941–72. http://dx.doi.org/10.1142/s0217979289000701.

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We describe the influence of surface structure, surface steps, point defects and foreign atoms on the physics of adsorption and desorption. The investigations are performed on the model systems H 2- Ni and H 2- Pt as representatives of adsorption on transition metals and H 2- Cu as an example for adsorption on a noble metal. The energy variation of the sticking coefficient and the angular variation of the adsorption and desorption probability are used to characterize the different physical processes occurring during adsorption.

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6

Martin, M. "Trapping during hopping conduction of electronic defects: A conductivity model for doped transition metal oxides." Phys. Chem. Chem. Phys. 6, no. 13 (2004): 3627–32. http://dx.doi.org/10.1039/b402156h.

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7

Brown, Randall H., and A. E. Carlsson. "Effective pair interactions for a model binary transition metal alloy at point and extended defects." Solid State Communications 61, no. 12 (March 1987): 743–46. http://dx.doi.org/10.1016/0038-1098(87)90469-8.

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8

Hanzig, Juliane, Matthias Zschornak, Erik Mehner, Florian Hanzig, Sven Jachalke, Melanie Nentwich, Hartmut Stöcker, Tilmann Leisegang, Christian Röder, and Dirk Meyer. "Defect separation in strontium titanate: Formation of a polar phase." Acta Crystallographica Section A Foundations and Advances 70, a1 (August 5, 2014): C233. http://dx.doi.org/10.1107/s2053273314097666.

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Stoichiometric perovskite-type strontium titanate acts as an insulator because of its wide electronic band gap and has therefore great potential as high-k dielectric and storage material in memory applications. Degradation phenomena of insulating properties of transition metal oxides occur during long time voltage application. From the defect chemistry point of view the question arises how mobile species react on an external electric field and which impact the redistribution has on the stability of the crystal structure. Here, we discuss near-surface reversible structural changes in SrTiO3 single crystals caused by oxygen vacancy redistribution in an external electric field. We present in-situ X-ray diffraction during and after electroformation. Several reflections are monitored and show a tetragonal elongation of the cubic unit cell. Raman investigations were carried out to verify that the expansion involves a transition from the centrosymmetric to a less symmetric structure. Regarding a whole formation cycle, two different time scales occur: a slow one during the increase of the lattice constant and a fast one after switching off the electric field. Based on the experimental data we suggest a model containing the formation of a polar SrTiO3 unit cell stabilized by the electric field, which is referred to as migration-induced field-stabilized polar phase [1] at room temperature. As expected by a non-centrosymmetric crystal structure, pyroelectric properties will be presented in conjunction with temperature modulated electroformation cycles. Furthermore, we show that intrinsic defect separation establishes a non-equilibrium accompanied by an electromotive force. A comprehensive thermodynamic deduction in terms of theoretical energy and entropy calculations indicates an exergonic electrochemical reaction after the electric field is switched off. Based on that driving force the experimental and theoretical proof of concept of a solid-state SrTiO3 battery is reported.

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9

Сафиулина, И. А., Е. В. Алтынбаев, Е. Г. Яшина, A. Heinemann, Л. Н. Фомичева, А. В. Цвященко, and С. В. Григорьев. "Исследование мезоструктуры моногерманидов переходных металлов, синтезированных под давлением." Физика твердого тела 60, no. 4 (2018): 747. http://dx.doi.org/10.21883/ftt.2018.04.45687.236.

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AbstractThe mesostructure of transition-metal monogermanides Mn_1 – x Co_ x Ge is studied by small-angle neutron scattering in a wide range of concentrations x = 0–0.95. These compounds were synthesized under high pressure and are metastable under normal conditions. The experimental dependences I ( Q ) obtained for the whole series of samples in the range of transferred momenta (6 × 10^–2 nm^–1 < Q < 2.5 nm^–1) are described by the power dependence Q ^– n with an exponent n = 2.99 ± 0.02, uniquely related to the fractal properties of the system under study. The dependence obtained indicates that the superatomic structure of the samples is characterized by the presence of defects with a spatial organization described by a fractal model with a logarithmic dependence of the correlation function of the defect density. It is interesting to note that such defects are absent in the isostructural FeGe compound, i.e., the experimental dependences of the intensity are described well by the expression Q ^– n with an exponent n = 4.1 ± 0.1, which demonstrates the presence of crystallites with a uniform density distribution inside and a sharp boundary characterizing the surface.

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10

Kräuter, Jessica, Lars Mohrhusen, Tim Thiedemann, Michael Willms, and Katharina Al-Shamery. "Activation of Small Organic Molecules on Ti2+-Rich TiO2 Surfaces: Deoxygenation vs. C–C Coupling." Zeitschrift für Naturforschung A 74, no. 8 (August 27, 2019): 697–707. http://dx.doi.org/10.1515/zna-2019-0135.

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AbstractRutile TiO2 is an important model system for understanding the adsorption and conversion of molecules on transition metal oxide catalysts. In the last decades, point defects, such as oxygen vacancies and Ti3+ interstitials, exhibited an important influence on the reaction of oxygen and oxygen-containing molecules on titania surfaces. In brief, partially reduced TiO2 containing a significant amount of Ti3+ is often more active for the conversion of such molecules. In this study, we investigate an even higher reduced surface prepared by argon ion bombardment of a rutile TiO2 (110) single crystal. By X-ray photoelectron spectroscopy we show that, besides Ti4+, this surface is almost equally dominated by Ti3+ and Ti2+. To probe the reactivity of these highly reduced surfaces, we have adsorbed two different classes of oxygen-containing molecules and utilized temperature programmed reaction spectroscopy to investigate the conversion. While alcohols (in this case methanol) already show a defect-dependent partial conversion in a deoxygenation reaction on the (stochiometric or slightly reduced) rutile TiO2 (110) surface, ketones (e.g. acetone) are usually not converted on the rutile TiO2 (110) surface independent on the bulk defect density. Here, we present a nearly full conversion for both molecules via deoxygenation reactions and reductive C–C coupling, forming different hydrocarbons at different temperatures between 375 K and 640 K on the sputtered Ti2+ rich surface.

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11

Moriarty, John A., Lorin X. Benedict, James N. Glosli, Randolph Q. Hood, Daniel A. Orlikowski, Mehul V. Patel, Per Söderlind, Frederick H. Streitz, Meijie Tang, and Lin H. Yang. "Robust quantum-based interatomic potentials for multiscale modeling in transition metals." Journal of Materials Research 21, no. 3 (March 1, 2006): 563–73. http://dx.doi.org/10.1557/jmr.2006.0070.

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First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In the central body-centered cubic (bcc) metals, where multi-ion angular forces are important to materials properties, simplified model GPT (MGPT) potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect, and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation core structure and mobility, atomistically informed dislocation dynamics simulations of plasticity, and thermoelasticity and high-pressure strength modeling. Recent algorithm improvements have provided a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed for dynamic simulations, and the development of temperature-dependent potentials.

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12

Weston, Benjamin F., Audrey Brenot, and Michael G. Caparon. "The Metal Homeostasis Protein, Lsp, of Streptococcus pyogenes Is Necessary for Acquisition of Zinc and Virulence." Infection and Immunity 77, no. 7 (April 27, 2009): 2840–48. http://dx.doi.org/10.1128/iai.01299-08.

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ABSTRACT “Cluster 9” family lipoproteins function as ligand-binding subunits of ABC-type transporters in maintaining transition metal homeostasis and have been implicated in the virulence of several bacteria. While these proteins share high similarity, the specific metal that they recognize and whether their role in virulence directly involves metal homeostasis cannot be reliably predicted. We examined the cluster 9 protein Lsp of Streptococcus pyogenes and found that specific deletion of lsp produced mutants highly attenuated in a murine model of soft tissue infection. Under standard in vitro conditions, growth of the Lsp− mutant was indistinguishable from that of the wild type, but growth was defective under zinc-limited conditions. The growth defect could be complemented by plasmids expressing wild-type Lsp but not Lsp engineered to lack its putative lipidation residue. Furthermore, Zn2+ but not Mn2+ rescued Lsp− growth, implicating Zn2+ as the physiological ligand for Lsp. Mutation of residues in the putative Zn2+-binding pocket generated variants both hypo- and hyperresistant to zinc starvation, and both mutant classes displayed attenuated virulence. Together, these data suggest that Lsp is a ligand-binding component of an ABC-type zinc permease and that perturbation of zinc homeostasis inhibits the ability of S. pyogenes to cause disease in a zinc-limited host milieu.

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13

Zaporotskova, Irina V., Daniel P. Radchenko, Lev V. Kozhitov, Pavel A. Zaporotskov, and Alena V. Popkova. "Theoretical study of metal composite based on pyrolyzed polyacrylonitrile monolayer containing Fe-Co, Ni-Co and Fe-Ni metal atom pairs and silicon amorphizing admixture." Modern Electronic Materials 6, no. 3 (September 30, 2020): 95–99. http://dx.doi.org/10.3897/j.moem.6.3.63308.

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An urgent problem of radio engineering and radioelectronics nowadays is the synthesis of composite materials with preset parameters that can be used as electronics engineering materials. Of special interest are MW range wide-band electromagnetic radiation absorbers. Special attention is paid to materials on the basis of ferromagnetic metals that are capable of effectively absorbing and reflecting incident waves and having a clear nanostructure. Development of nanocapsulated metals will allow controlling the parameters of newly designed materials. This is achieved with the use of polymer matrices, e.g. pyrolyzed polyacrylonitrile (PPAN). This work is a theoretical study of a PPAN monolayer model containing pairs of transition metal atoms iron, nickel and cobalt which possess ferromagnetic properties, in Fe-Co, Ni-Co and Fe-Ni combinations, with silicon amorphizing admixture. We studied the geometrical structure of the metal composite systems which are modeled as PPAN molecular clusters the centers of which are voided of six matrix material atoms, the resultant defects (the so-called pores) being filled with pairs of the metal atoms being studied. The metal containing monolayer proved to be distorted in comparison with the initially planar PPAN monolayer. We plotted single-electron spectra of the composite nanosystems and characterized their band gaps. The presence of metal atoms reduces the band gap of a metal composite as compared with pure PPAN. We determined the charges of the metals and found electron density transfer from metal atoms to their adjacent PPAN monolayer atoms. We calculated the average bond energy of the test metal composite systems and proved them to be stable. The studies involved the use of the density functional theory (DFT) method with the B3LYP functional and the 6-31G(d) basis.

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14

SHARMA, HITESH, and S. PRAKASH. "ATOMIC DISPLACEMENTS DUE TO POINT DEFECTS IN Ni DILUTE ALLOYS." International Journal of Modern Physics B 17, no. 12 (May 10, 2003): 2417–28. http://dx.doi.org/10.1142/s0217979203012202.

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The Embedded atom method has been used to investigate the strain field due to substitutional transition metal impurities in Ni. The calculations are carried out in the discrete lattice model of the metal using Kanzaki lattice static method. The results for atomic displacements due to 3d, 4d and 5d impurities (Cu, Pd, Pt and Au) in Ni are given up to 20 NN's of impurity and are compared with the earlier calculations and with the available experimental data. The maximum displacements of 3.6% of 1NN distance are found for NiAu, while the minimum displacements of 0.78% of 1NN distance are found for NiCu alloy respectively. The relaxation energy for Cu are found less than those for Pd, Au and Pt impurities in the Ni host.

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15

Stalder, Roland. "OH point defects in quartz – a review." European Journal of Mineralogy 33, no. 2 (April 13, 2021): 145–63. http://dx.doi.org/10.5194/ejm-33-145-2021.

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Abstract. Research results of the past 6 decades on the incorporation of OH point defects in quartz are summarised and evaluated in terms of their application to natural samples and processes, and a link between experimental petrology, natural archives, and model calculations is made. A strong focus is put on recent studies on quartz as a rock-forming mineral, as a geochemical and/or petrological tracer, and as a tool for provenance analysis in sediments and sedimentary rocks. The most relevant defects for natural specimens are generated by coupled substitution involving mono- and trivalent cations, the most prominent being Li+, Al3+, and B3+. OH incorporation is rather a function of the availability of trace metals and water than of pressure and temperature, though temperature indirectly influences the incorporation by the solubility of trace metals in the fluid. Pressure has a negative influence on the formation of OH defects, so the most pure quartzes are probably formed in the deep crust close to the quartz/coesite transition. Natural quartz grains from the Earth's crust have on average 10 wt ppm (weight parts per million) water (5 wt ppm median), but grains with OH defect contents corresponding to up 250 wt ppm water have been discovered in sedimentary archives, matching the concentration of quartz from high-pressure experiments <4 kbar under water-saturated conditions in granitic systems. A rough division into three classes is suggested: (1) grains with pristine igneous and/or hydrothermal origin, (2) mildly thermally annealed grains, and (3) strongly dehydrated grains. While samples derived from the currently exposed Scandinavian Shield are dominated by the third class, considerable contributions of the first two classes are found in the younger rock systems in Central Europe. OH defect contents may be used to estimate mixing ratios for sediments with different sources, provided that a sufficiently large data set exists and that the different sources can be clearly distinguished by their OH inventory. Furthermore, metamorphic overprint leads to a higher degree of equilibration of OH defects between individual grains and may thus be used as a geothermometer. Finally, OH defect retention in quartz allows for estimating timescales of volcanic processes.

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16

Zaporotskova, I. V., D. P. Radchenko, L. V. Kozitov, P. A. Zaporotskov, and A. V. Popkova. "Theoretical studies of a metal composite based on a monolayer of pyrolyzed polyacrylonitrile containing paired metal atoms Cu—Co, Ni—Co, Ni—Cu, Ni—Fe and an amorphizing silicon additive." Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering 23, no. 3 (November 10, 2020): 196–202. http://dx.doi.org/10.17073/1609-3577-2020-3-196-202.

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An urgent problem of radio engineering and radioelectronics nowadays is the synthesis of composite materials with preset parameters that can be used as electronics engineering materials. Of special interest are MW range wide-band electromagnetic radiation absorbers. Special attention is paid to materials on the basis of ferromagnetic metals that are capable of effectively absorbing and reflecting incident waves and having a clear nanostructure. Development of nanocapsulated metals will allow controlling the parameters of newly designed materials. This is achieved with the use of polymer matrices, e.g. pyrolyzed polyacrylonitrile (PPAN). This work is a theoretical study of a PPAN monolayer model containing pairs of transition metal atoms iron, nickel and cobalt which possess ferromagnetic properties, in Fe–Co, Ni–Co and Fe–Ni combinations, with silicon amorphizing admixture. We studied the geometrical structure of the metal composite systems which are modeled as PPAN molecular clusters the centers of which are voided of six matrix material atoms, the resultant defects (the so-called pores) being filled with pairs of the metal atoms being studied. The metal containing monolayer proved to be distorted in comparison with the initially planar PPAN monolayer. We plotted single-electron spectra of the composite nanosystems and characterized their band gaps. The presence of metal atoms reduces the band gap of a metal composite as compared with pure PPAN. We determined the charges of the metals and found electron density transfer from metal atoms to their adjacent PPAN monolayer atoms. We calculated the average bond energy of the test metal composite systems and proved them to be stable. The studies involved the use of the density functional theory (DFT) method with the B3LYP functional and the 6-31G(d) basis.

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17

Medovar, L., G. Polishko, G. Stovpchenko, V. Kostin, A. Tunik, and A. Sybir. "Electroslag refining with liquid metal for composite rotor manufacturing." Archives of Materials Science and Engineering 2, no. 91 (June 1, 2018): 49–55. http://dx.doi.org/10.5604/01.3001.0012.5489.

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Purpose: To develop novel ESR based process for composite ingot with shallow transition zone between layers in order to produce efficient heavy-weight rotors for steam turbines. Design/methodology/approach: The nowadays heavy-weight rotors for steam turbines for power plants are monoblock or two or more layer in length composite part facilitating operation in different zones withstanding various loads and working medium. However, the joining of various steel in composite rotors by welding has low productivity. The ESR now is recognised as the best available technology for the big-diameter and mass forgings for power generating machines, including rotor ones. The ESR affords the most favourable conditions of solidification resulting in homogenous low-segregation ingot with smooth surface and high-quality structure. The step ahead is the ESR for composite. Findings: The two-layer model ingot had produced from steel grades 12Cr13 and 35NiCrMoV12-5 were manufactured using the electroslag process with the liquid metal (ESR LM) in the CSM of 180 mm in diameter with ingot withdrawing. The transition zone in two-layer ingot had have the shallow shape and low depth with the even macrostructure without defects of the same type as both joined steels. The metal of the transition zone fully satisfies standard requirements for properties of both steel grades in the heat treated and as-cast conditions. Research limitations/implications: The ESR LM can provide both the monobloc heavy ingots with uniform structure and composites with low-stress connection between metal layers for heavyweight rotors and other critical products manufacturing.

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18

Rajak, Pankaj, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta. "Neural Network Analysis of Dynamic Fracture in a Layered Material." MRS Advances 4, no. 19 (2019): 1109–17. http://dx.doi.org/10.1557/adv.2018.673.

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AbstractDynamic fracture of a two-dimensional MoWSe2 membrane is studied with molecular dynamics (MD) simulation. The system consists of a random distribution of WSe2 patches in a pre-cracked matrix of MoSe2. Under strain, the system shows toughening due to crack branching, crack closure and strain-induced structural phase transformation from 2H to 1T crystal structures. Different structures generated during MD simulation are analyzed using a three-layer, feed-forward neural network (NN) model. A training data set of 36,000 atoms is created where each atom is represented by a 50-dimension feature vector consisting of radial and angular symmetry functions. Hyper parameters of the symmetry functions and network architecture are tuned to minimize model complexity with high predictive power using feature learning, which shows an increase in model accuracy from 67% to 95%. The NN model classifies each atom in one of the six phases which are either as transition metal or chalcogen atoms in 2H phase, 1T phase and defects. Further t-SNE analyses of learned representation of these phases in the hidden layers of the NN model show that separation of all phases become clearer in the third layer than in layers 1 and 2.

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19

Pandey, Mohnish, Filip A. Rasmussen, Korina Kuhar, Thomas Olsen, Karsten W. Jacobsen, and Kristian S. Thygesen. "Defect-Tolerant Monolayer Transition Metal Dichalcogenides." Nano Letters 16, no. 4 (April 2016): 2234–39. http://dx.doi.org/10.1021/acs.nanolett.5b04513.

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20

Khowash, P. K., and D. E. Ellis. "Defect structure in transition-metal monoxides." Physical Review B 39, no. 3 (January 15, 1989): 1908–13. http://dx.doi.org/10.1103/physrevb.39.1908.

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21

Desrosiers, Daniel C., Scott W. Bearden, Ildefonso Mier, Jennifer Abney, James T. Paulley, Jacqueline D. Fetherston, Juan C. Salazar, Justin D. Radolf, and Robert D. Perry. "Znu Is the Predominant Zinc Importer in Yersinia pestis during In Vitro Growth but Is Not Essential for Virulence." Infection and Immunity 78, no. 12 (September 20, 2010): 5163–77. http://dx.doi.org/10.1128/iai.00732-10.

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ABSTRACT Little is known about Zn homeostasis in Yersinia pestis, the plague bacillus. The Znu ABC transporter is essential for zinc (Zn) uptake and virulence in a number of bacterial pathogens. Bioinformatics analysis identified ZnuABC as the only apparent high-affinity Zn uptake system in Y. pestis. Mutation of znuACB caused a growth defect in Chelex-100-treated PMH2 growth medium, which was alleviated by supplementation with submicromolar concentrations of Zn. Use of transcriptional reporters confirmed that Zur mediated Zn-dependent repression and that it can repress gene expression in response to Zn even in the absence of Znu. Virulence testing in mouse models of bubonic and pneumonic plague found only a modest increase in survival in low-dose infections by the znuACB mutant. Previous studies of cluster 9 (C9) transporters suggested that Yfe, a well-characterized C9 importer for manganese (Mn) and iron in Y. pestis, might function as a second, high-affinity Zn uptake system. Isothermal titration calorimetry revealed that YfeA, the solute-binding protein component of Yfe, binds Mn and Zn with comparably high affinities (dissociation constants of 17.8 ± 4.4 nM and 6.6 ± 1.2 nM, respectively), although the complete Yfe transporter could not compensate for the loss of Znu in in vitro growth studies. Unexpectedly, overexpression of Yfe interfered with the znu mutant's ability to grow in low concentrations of Zn, while excess Zn interfered with the ability of Yfe to import iron at low concentrations; these results suggest that YfeA can bind Zn in the bacterial cell but that Yfe is incompetent for transport of the metal. In addition to Yfe, we have now eliminated MntH, FetMP, Efe, Feo, a substrate-binding protein, and a putative nickel transporter as the unidentified, secondary Zn transporter in Y. pestis. Unlike other bacterial pathogens, Y. pestis does not require Znu for high-level infectivity and virulence; instead, it appears to possess a novel class of transporter, which can satisfy the bacterium's Zn requirements under in vivo metal-limiting conditions. Our studies also underscore the need for bacterial cells to balance binding and transporter specificities within the periplasm in order to maintain transition metal homeostasis.

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22

Kellerman, D. G., V. R. Galakhov, A. S. Semenova, Ya N. Blinovskov, and O. N. Leonidova. "Semiconductor-metal transition in defect lithium cobaltite." Physics of the Solid State 48, no. 3 (March 2006): 548–56. http://dx.doi.org/10.1134/s106378340603022x.

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23

Yang, Chih-Kai. "Graphane with defect or transition-metal impurity." Carbon 48, no. 13 (November 2010): 3901–5. http://dx.doi.org/10.1016/j.carbon.2010.06.056.

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Cavalcoli, Daniela, and Anna Cavallini. "On the Interaction of Dislocations with Impurities in Silicon." Defect and Diffusion Forum 245-246 (October 2005): 15–22. http://dx.doi.org/10.4028/www.scientific.net/ddf.245-246.15.

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Dislocations and impurities in silicon have been widely investigated since many years, nevertheless many questions on this subject remain still unsolved. As an example, theory, models and experimental phenomena provide evidence of the existence of shallow bands in silicon induced by the dislocation strain field. Nevertheless, only deep bands, likely associated with contamination at dislocations, have been detected up to now by junction spectroscopy. The present contribution reviews several results, obtained by the authors, on dislocation impurity interactions and their effects on the electronic properties of defect states in silicon. Point and extended defects introduced in p-type Cz Si by oxygen precipitation and plastic deformation have been investigated with electrical methods. Different materials (oxygen precipitated and deformed Cz Si and Fz Si) were examined in order to separate the role of oxygen precipitation, plastic deformation and metallic contamination on non-radiative electronic transitions at defect centers. A deep hole trap, named T1, has been associated to dislocation-related impurity centers, while additional deep traps have been related to contamination by grown-in transition metals and to clusters involving oxygen atoms. Moreover, experimental results obtained by junction spectroscopy assessed the existence of dislocation related shallow states. These were found to be located at 70 and 60 meV from the valence and conduction band edge, respectively.

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Belyaev, Alexander K., Vladimir A. Polyanskiy, and Yuriy A. Yakovlev. "Rheological Model of Materials with Defects Containing Hydrogen." Key Engineering Materials 651-653 (July 2015): 604–9. http://dx.doi.org/10.4028/www.scientific.net/kem.651-653.604.

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A two-continua model is constructed which allows one to describe the kinetics of hydrogen in metals. The developed rheological model is appropriate for estimation of the hydrogen transition from mobile to bonded state depending on the stress-state relation and description of the localization of the connected hydrogen that results in the material fracture.

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26

Phillips, J. C. "Quantum diagrams of transition-metal–metalloid defect structures." Physical Review B 37, no. 5 (February 15, 1988): 2483–87. http://dx.doi.org/10.1103/physrevb.37.2483.

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27

GRIMES, ROBIN W., ALFRED B. ANDERSON, and ARTHUR H. HEUER. "Defect Clusters in Nonstoichiometric 3d Transition-Metal Monoxides." Journal of the American Ceramic Society 69, no. 8 (August 1986): 619–23. http://dx.doi.org/10.1111/j.1151-2916.1986.tb04819.x.

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28

Lin, Junhao, Yuyang Zhang, Sokrates T. Pantelides, and Wu Zhou. "Defect Dynamics in 2D Transition Metal Dichalcogenide Monolayers." Microscopy and Microanalysis 21, S3 (August 2015): 433–34. http://dx.doi.org/10.1017/s1431927615002962.

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29

Taghinejad, Hossein, Daniel A. Rehn, Christine Muccianti, Ali A. Eftekhar, Mengkun Tian, Tianren Fan, Xiang Zhang, et al. "Defect-Mediated Alloying of Monolayer Transition-Metal Dichalcogenides." ACS Nano 12, no. 12 (November 15, 2018): 12795–804. http://dx.doi.org/10.1021/acsnano.8b07920.

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30

Lin, Zhong, Bruno R. Carvalho, Ethan Kahn, Ruitao Lv, Rahul Rao, Humberto Terrones, Marcos A. Pimenta, and Mauricio Terrones. "Defect engineering of two-dimensional transition metal dichalcogenides." 2D Materials 3, no. 2 (April 13, 2016): 022002. http://dx.doi.org/10.1088/2053-1583/3/2/022002.

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31

Becker, K. D., T. He, and F. Rau. "Defect-induced optical absorption in transition metal oxides." Radiation Effects and Defects in Solids 119-121, no. 2 (November 1991): 669–74. http://dx.doi.org/10.1080/10420159108220800.

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32

Czaputa, R. "Transition metal impurities in silicon: New defect reactions." Applied Physics A Solids and Surfaces 49, no. 4 (October 1989): 431–36. http://dx.doi.org/10.1007/bf00615028.

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33

Ahn, Hyeyoung, Yu-Chiao Huang, Chang-Wei Lin, Yi-Lun Chiu, Erh-Chen Lin, Ying-Yu Lai, and Yi-Hsien Lee. "Efficient Defect Healing of Transition Metal Dichalcogenides by Metallophthalocyanine." ACS Applied Materials & Interfaces 10, no. 34 (July 25, 2018): 29145–52. http://dx.doi.org/10.1021/acsami.8b09378.

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34

Stoneham, A. M., M. J. L. Sangster, and J. H. Harding. "Quadrupole terms in defect energies in transition metal oxides." Philosophical Magazine A 62, no. 5 (November 1990): 487–97. http://dx.doi.org/10.1080/01418619008244914.

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35

Hu, Zehua, Zhangting Wu, Cheng Han, Jun He, Zhenhua Ni, and Wei Chen. "Two-dimensional transition metal dichalcogenides: interface and defect engineering." Chemical Society Reviews 47, no. 9 (2018): 3100–3128. http://dx.doi.org/10.1039/c8cs00024g.

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This review summarizes the recent advances in understanding the effects of interface and defect engineering on the electronic and optical properties of TMDCs, as well as their applications in advanced (opto)electronic devices.

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36

Woo, Jungwook, Kyung-Han Yun, Sung Beom Cho, and Yong-Chae Chung. "Defect-induced semiconductor to metal transition in graphene monoxide." Phys. Chem. Chem. Phys. 16, no. 26 (2014): 13477–82. http://dx.doi.org/10.1039/c4cp01518e.

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37

Chow, Philippe K., Robin B. Jacobs-Gedrim, Jian Gao, Toh-Ming Lu, Bin Yu, Humberto Terrones, and Nikhil Koratkar. "Defect-Induced Photoluminescence in Monolayer Semiconducting Transition Metal Dichalcogenides." ACS Nano 9, no. 2 (January 26, 2015): 1520–27. http://dx.doi.org/10.1021/nn5073495.

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38

Xia, Yang, Joel Berry, and Mikko P. Haataja. "Defect-Enabled Phase Programming of Transition Metal Dichalcogenide Monolayers." Nano Letters 21, no. 11 (May 27, 2021): 4676–83. http://dx.doi.org/10.1021/acs.nanolett.1c00742.

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39

Kumar, Aravindh, Raisul Islam, Dipankar Pramanik, and Krishna Saraswat. "On the limit of defect doping in transition metal oxides." Journal of Vacuum Science & Technology A 37, no. 2 (March 2019): 021505. http://dx.doi.org/10.1116/1.5055563.

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40

Jiang, Kun, and Haotian Wang. "Electrocatalysis over Graphene-Defect-Coordinated Transition-Metal Single-Atom Catalysts." Chem 4, no. 2 (February 2018): 194–95. http://dx.doi.org/10.1016/j.chempr.2018.01.013.

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41

M. C. de Melo, Pedro Miguel, Zeila Zanolli, and Matthieu J. Verstraete. "Optical Signatures of Defect Centers in Transition Metal Dichalcogenide Monolayers." Advanced Quantum Technologies 4, no. 3 (February 3, 2021): 2000118. http://dx.doi.org/10.1002/qute.202000118.

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42

Babar, Rohit, and Mukul Kabir. "Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective." Journal of Physical Chemistry C 120, no. 27 (June 29, 2016): 14991–5000. http://dx.doi.org/10.1021/acs.jpcc.6b05069.

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43

Shaha, K. P., H. Rueβ, S. Rotert, M. to Baben, D. Music, and J. M. Schneider. "Nonmetal sublattice population induced defect structure in transition metal aluminum oxynitrides." Applied Physics Letters 103, no. 22 (November 25, 2013): 221905. http://dx.doi.org/10.1063/1.4833835.

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44

Gao, Lei, Zhenliang Hu, Junpeng Lu, Hongwei Liu, and Zhenhua Ni. "Defect-related dynamics of photoexcited carriers in 2D transition metal dichalcogenides." Physical Chemistry Chemical Physics 23, no. 14 (2021): 8222–35. http://dx.doi.org/10.1039/d1cp00006c.

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45

Grachev, Valentin G., and Galina I. Malovichko. "Structures of Impurity Defects in Lithium Niobate and Tantalate Derived from Electron Paramagnetic and Electron Nuclear Double Resonance Data." Crystals 11, no. 4 (March 27, 2021): 339. http://dx.doi.org/10.3390/cryst11040339.

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Point intrinsic and extrinsic defects, especially paramagnetic ions of transition metals and rare-earth elements, have essential influence on properties of lithium niobate, LN and tantalate, LT, and often determine their suitability for numerous applications. Discussions about structures of the defects in LN/LT have lasted for decades. Many experimental methods facilitate progress in determining the structures of impurity centers. This paper gives current bird’s eye view on contributions of Electron Paramagnetic Resonance (EPR), and Electron Nuclear Double Resonance (ENDOR) studies to the determination of impurity defect structures in LN and LT crystals for a broad audience of researchers and students. Symmetry and charge compensation considerations restrict a number of possible structures. Comparison of measured angular dependences of ENDOR frequencies with calculated ones for Li and Nb substitution using dipole–dipole approximation allows unambiguously to determine the exact location of paramagnetic impurities. Models with two lithium vacancies explain angular dependencies of EPR spectra for Me3+ ions substituting for Li+ like Cr, Er, Fe, Gd, Nd, and Yb. Self-compensation of excessive charges through equalization of concentrations of Me3+(Li+) and Me3+(Nb5+) and appearance of interstitial Li+ in the structural vacancy near Me3+(Nb5+) take place in stoichiometric LN/LT due to lack of intrinsic defects.

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46

Kim, Yoon Suk, Sung Ho Lee, Kyung Sub Lee, and Yong Chae Chung. "Electronic Structure and Defect States of Transition Metal Doped Rutile TiO₂." Solid State Phenomena 124-126 (June 2007): 787–90. http://dx.doi.org/10.4028/www.scientific.net/ssp.124-126.787.

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The electronic structure and defect states of 6.25% transition metal (TM = Fe and Co) doped rutile titanium dioxide were investigated by ab initio ultrasoft pseudopotential plane wave method based on density functional theory. When a Fe or Co atom was substituted for a Ti site of TiO2 lattice, additional unoccupied 3d-states of TM appeared as defect states in band-gap and occupied 3d-states represented metallic behavior (half-filled states).It was found that two occupied defect states and one half-filled defect state were the 3d-states of TM from the calculation of band decomposed charge density. The higher unoccupied states were hybridized with unoccupied oxygen 2p-states and located at the middle of band-gap.

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47

Wei, Wei, Ying Dai, and Baibiao Huang. "In-plane interfacing effects of two-dimensional transition-metal dichalcogenide heterostructures." Physical Chemistry Chemical Physics 18, no. 23 (2016): 15632–38. http://dx.doi.org/10.1039/c6cp02741e.

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48

Bulla, R., Th Pruschke, and A. C. Hewson. "Metal-insulator transition in the Hubbard model." Physica B: Condensed Matter 259-261 (January 1999): 721–22. http://dx.doi.org/10.1016/s0921-4526(98)00719-4.

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49

SHANKAR, R. "SOLVABLE MODEL OF A METAL-INSULATOR TRANSITION." International Journal of Modern Physics B 04, no. 15n16 (December 1990): 2371–94. http://dx.doi.org/10.1142/s0217979290001121.

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A solvable model of d = 1 spinless fermions at half-filling which exhibits a Mott transition is studied in detail. Many response functions are computed: at zero and nonzero temperatures, in the insulating and metallic sites, at the transition, and at q ≃ 0, 2k F . Some quantities are computed exactly, others only upto a scale factor. Some results are old, but mentioned here for completeness. Some are rederived using new tools such as conformal invariance. The rest are new. Next, the effect of randomness on the Mott state is explored. It is found, on the basis of Imry-Ma type arguments that no matter how large the gap is, the Mott insulator turns into an Anderson insulator immediately.

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50

Fehske, H., S. Ejima, G. Wellein, and A. R. Bishop. "Metal-insulator transition in the Edwards model." Journal of Physics: Conference Series 391 (December 14, 2012): 012152. http://dx.doi.org/10.1088/1742-6596/391/1/012152.

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