Relevant bibliographies by topics / Crystal Structure - Transition Metal Oxides

Academic literature on the topic 'Crystal Structure - Transition Metal Oxides'

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Published: 7 September 2023

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Journal articles on the topic "Crystal Structure - Transition Metal Oxides"

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Albering, Jörg H., and Wolfgang Jeitschko. "Quaternary Thorium Transition Metal Pnictide Oxides: ThCu1-xPO, ThCuAsO, and Th2Ni3-xP3O." Zeitschrift für Naturforschung B 51, no. 2 (February 1, 1996): 257–62. http://dx.doi.org/10.1515/znb-1996-0215.

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Abstract The new compounds ThCu1-xPO and ThCuAsO with ZrCuSiAs-type structure were pre­pared in well crystallized form by chemical vapor transport reactions. Th2Ni3-xP3O with a new structure type was obtained by reaction of ThO2 with the other elemental components in an alumina crucible at high temperatures. The crystal structures of the three compounds were determined from single-crystal X-ray data. ThCu1-xPO: P4/nmm, a = 389.43(4), c -828.3(1) pm, R = 0.024 for 13 variable parameters and 338 structure factors; ThCuAsO: P4/ nmm, a = 396.14(5), c = 844.0(1) pm, R = 0.028 (13 variables and 379 F values); Th2Ni3-xP3O : P4/nmm, a = 394.62(4), c = 1723.2(3) pm, R = 0.018 (27 variables and 374 F values). The refinement of the occupancy parameters revealed significant deviations from the ideal values for the transition metal sites for two compounds resulting in the exact compositions ThCu0.938(4)PO and Th2Ni2.45(1)P3O . Magnetic susceptibility measurements indicate Pauli paramagnetism for ThCu1-xPO . The crystal structures of these compounds are closely related. They belong to a large family of tetragonal structures of which the ThCr2Si2-and the PbFCl-type structures are well known examples.
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Toriyama, T., T. Konishi, and Y. Ohta. "Anomalous electronic structures of transition-metal oxides with hollandite-type crystal structure." Journal of Physics: Conference Series 391 (December 14, 2012): 012109. http://dx.doi.org/10.1088/1742-6596/391/1/012109.

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Ильинский, А. В., and Е. Б. Шадрин. "Закономерности формирования электропроводящих свойств окислов ряда Магнели." Физика твердого тела 65, no. 3 (2023): 460. http://dx.doi.org/10.21883/ftt.2023.03.54746.536.

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The hybridization of vanadium ions and oxygen ions is considered for four vanadium oxides included in the Magneli series: VO, V2O3, VO2, V2O5. Based on the data on hybridization, the details of the structure of the crystal lattice of these oxides are analyzed. For each oxide, the role of electrons not participating in the stabilization of the crystal frame in the process of the semiconductor-metal phase transition was revealed. The complex Mott-Peierls character of the phase transitions in all the listed strongly correlated compounds has been established. It is shown that as the degree of oxidation of the V atom increases, the numerical value of the metallic conductivity of the high-temperature phase naturally decreases and, simultaneously, the temperature of the phase transition from the semiconductor to the metallic state increases. Keywords: phase transitions, Magneli series, electron correlations, hybridization of atomic orbitals.
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Ilinskiy A.V. and Shadrin E.B. "Patterns of formation of electrically conductive properties of oxides of the Magneli series." Physics of the Solid State 65, no. 3 (2023): 450. http://dx.doi.org/10.21883/pss.2023.03.55588.536.

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The hybridization of vanadium ions and oxygen ions is considered for four vanadium oxides included in the Magneli series: VO, V2O3, VO2, V2O5. Based on the data on hybridization, the details of the structure of the crystal lattice of these oxides are analyzed. For each oxide, the role of electrons not participating in the stabilization of the crystal frame in the process of the semiconductor-metal phase transition was revealed. The complex Mott-Peierls character of the phase transitions in all the listed strongly correlated compounds has been established. It is shown that as the degree of oxidation of the V atom increases, the numerical value of the metallic conductivity of the high-temperature phase naturally decreases and, simultaneously, the temperature of the phase transition from the semiconductor to the metallic state increases. Keywords: phase transitions, Magneli series, electron correlations, hybridization of atomic orbitals.
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Su, D. S., E. Zeitler, and R. Schlögl. "Structure Changes in Transition Metal Oxides Induced During Electron Microscopy." Microscopy and Microanalysis 7, S2 (August 2001): 1096–97. http://dx.doi.org/10.1017/s143192760003155x.

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Many catalytic materials, especially the maximum valence transition metal oxides, are particularly susceptible to electron beam irradiation and thus undergo structural changes. Hence knowledge about the behaviour of catalytic materials under the electron beam is of importance for all TEM investigations of such materials. On the other hand, this effect can be utilised for an in-situ study of the reductive property, phase transition and/or phase stability of various transition metal oxides in an inert, simple ambient high-vacuum. The knowledge so obtained is needed for understanding the reduction mechanism of catalysts in more complicated chemical environments. in the present work, we study the electron beam induced change in MoO3 and TiO2 (anatase) by means of electron energy-loss spectroscopy (EELS), electron diffraction and high-resolution electron microscopy (HREM).Molybdenum trioxide, MoO3, important as catalyst in the selective oxidation of hydrocarbons, forms an orthorhombic crystal layer structure. Fig. 1 shows oxygen AT-edges recorded at various irradiation periods in a Philips 200 FEG electron microscope.
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Tatsumi, Kazuyoshi, Shunsuke Muto, and Ján Rusz. "Energy Loss by Channeled Electrons: A Quantitative Study on Transition Metal Oxides." Microscopy and Microanalysis 19, no. 6 (August 29, 2013): 1586–94. http://dx.doi.org/10.1017/s1431927613013214.

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AbstractElectron energy-loss spectroscopy (EELS) attached to current transmission electron microscopes can probe not only element-selective chemical information, but also site-selective information that depends on the position that a specific element occupies in a crystal lattice. The latter information is exploited by utilizing the Bloch waves symmetry in the crystal, which changes with its orientation with respect to the incident electron wave (electron channeling). We demonstrate the orientation dependence of the cross-section of the electron energy-loss near-edge structure for particular crystalline sites of spinel ferrites, by quantitatively taking into account the dynamical diffraction effects with a large number of the diffracted beams. The theoretical results are consistent with a set of experiments in which the transition metal sites in spinel crystal structures are selectively excited. A new measurement scheme for site-selective EELS using a two-dimensional position-sensitive detector is proposed and validated by theoretical predictions and trial experiments.
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Choi, Woo-Seok, Nak Kyun Sung, and Jeom-Soo Kim. "Enhancing Cycle Performance for Li-Rich Layered Oxides By the Stabilization of Crystal Structure." ECS Meeting Abstracts MA2022-02, no. 7 (October 9, 2022): 2539. http://dx.doi.org/10.1149/ma2022-0272539mtgabs.

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Li-rich layered oxides (LLO) have been studied as a next generation low-cost and high-capacity positive electrode materials. In LLO, the structural stability must be ensured to reversible Li intercalation. Blocking the tetrahedral site, the path of ions moving from transition metal sites to the lithium layer, may reduce the cation mxing which casuses the structural instability. In addition, introducing electrochemically inactive metal ions in the transition metal layer would stabilize the O-Me-O stacking by binding energy with oxygen which is higher than the transition metals. In this study, LLOs were obtained with and without doping at varous conditions. Doping elements are B and Ge of x mol% with repect of transition metals (Mn, Ni, Co). The effect of doping of is evaluated through the evaluation of the physical and electrochemical characteristics of the synthesized LLOs. Especially, the elelctrochemical cycle stability is throughly studied at various charge cuf-off voltages. The details of evaluation and analysis results will be presented.
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McCartney, M. R. "Electron-beam-induced 3-D epitaxy Of TiO on TiO2." Proceedings, annual meeting, Electron Microscopy Society of America 46 (1988): 684–85. http://dx.doi.org/10.1017/s0424820100105485.

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It is well-known that the surfaces of maximally-valent transition-metal oxides should be particularly susceptible to electron-stimulated desorption of oxygen under the conditions prevailing in high-resolution electron microscopy (HREM). Indeed, it has been observed that lattice fringes corresponding to TiO have developed on the surfaces of crystals of rutile, TiO2. Fig. 1a shows the modified surface of a rutile crystal tilted to (001)-projection with extensive regions of disorder and small crystallites of reduced (metallic) oxide at the edge; fig. 1b shows TiO2 in a [010]-projection with crystals of TiO in -projection. By combining the techniques of high-resolution imaging, optical diffractogram (ODM) analysis, and computer modeling of crystal structure, a three-dimensional epitaxy for the growth of TiO on TiO2 can be proposed.
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Romanenko, A. I., G. E. Chebanova, Tingting Chen, Wenbin Su, and Hongchao Wang. "Review of the thermoelectric properties of layered oxides and chalcogenides." Journal of Physics D: Applied Physics 55, no. 14 (December 3, 2021): 143001. http://dx.doi.org/10.1088/1361-6463/ac3ce6.

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Abstract The current state of investigation on thermoelectric properties of layered chalcogenides and oxides is considered. The relationship between the quasi-two-dimensionality of electronic transport properties and thermoelectric properties is confirmed. A decrease in the dimension of electron transport from three-dimensional to quasi-two-dimensional in materials with a layered structure increases the thermopower with a slight change in electrical conductivity. The bismuth tellurides, bismuth selenides and its alloys are currently one of the outstanding state of the art bulk thermoelectric materials with layered structure. Layered transition metal dichalcogenides MX2 (M is a transition metal, X is a chalcogen) are efficient thermoelectric materials at higher temperatures (500–800 K). In these materials, an increase in thermoelectric properties associated with the two-dimensionalization of electron transport is also observed. Layered monochalcogenides MX (M = Sn, Pb, Ge; X = S, Se, Te) are also a promising class of thermoelectric materials. In SnSe single crystals, Z T ∼ 2.6 is obtained at 923 K due to the very low thermal conductivity along the b axis (0.23 W (m K)−1 at 973 K). Layered chalcogenides CuCrX2 (X = S, Se, Te) containing magnetic Cr atoms are effective thermoelectrics at higher temperatures (up to 800 K) due to the presence of phonon glass–electron crystal state led to a significant decrease in thermal conductivity at high temperatures. Magnetic atoms in CuCrX2 compounds lead to the presence of magnetic phase transitions affecting their thermoelectric properties. Interest in oxide-based thermoelectric materials has significantly increased due to their stability in air and higher temperatures for maximum efficiency. The most promising thermoelectric oxide materials Ca3Co4O9, Na x CoO2, Bi2Ca2Co2O x , and CaCo2O4 have a layered structure and contain magnetic Co atoms leading to magnetic ordering and influence on thermoelectric properties. The presence of phase transitions affects the thermoelectric parameters of thermoelectrics and the thermoelectric figure of merit ZT.
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Fabrykiewicz, Piotr, Radosław Przeniosło, Izabela Sosnowska, and François Fauth. "Positive and negative monoclinic deformation of corundum-type trigonal crystal structures of M 2O3 metal oxides." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 6 (November 21, 2018): 660–72. http://dx.doi.org/10.1107/s2052520618014968.

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The crystal structures of several transition metal oxides, Ti2O3, V2O3, Cr2O3, Al2O3 and α-Fe2O3, are studied using synchrotron radiation X-ray powder diffraction. The observed angular dependence of the integral breadths is described by two models: (i) the distorted corundum-type structure model described by the space group C2/c and (ii) the Stephens model of anisotropic Bragg peak broadening. These two models are shown to be equivalent. Ti2O3, V2O3 and Cr2O3 show a `positive' distortion which is related to the possible metal–metal bond suggested by Goodenough in the literature (the deformation leads to shorter metal–metal distances) whereas Al2O3 and α-Fe2O3 show a `negative' distortion which leads to relatively longer metal–metal distances.
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Dissertations / Theses on the topic "Crystal Structure - Transition Metal Oxides"

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Eng, Hank W. "The crystal and electronic structures of oxides containing d0 transition metals in octahedral coordination." Connect to this title online, 2003. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1070570079.

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Thesis (Ph. D.)--Ohio State University, 2003.
Title from first page of PDF file. Document formatted into pages; contains xx, 180 p.; also includes graphics. Includes bibliographical references (p. 139-145).
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Thanaweera, Achchige Dumindu P. "Design and characterisation of layered transition metal oxide cathode materials for Na-ion batteries." Thesis, Queensland University of Technology, 2022. https://eprints.qut.edu.au/228445/1/Dumindu_Thanaweera%20Achchige_Thesis.pdf.

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Owing to the scarcity of lithium, discovering alternatives for lithium in rechargeable batteries is a critical requirement. Sodium is an ideal candidate for this purpose. The absence of exceptional cathode materials in sodium-ion batteries is a bottleneck in realizing the above objective. This study focused on synthesizing novel transition metal oxide cathode materials for sodium-ion batteries and improving their electrochemical properties. The outcomes of this study emphasized the importance of novel material compositions as well as the role of smart cation substitution, anion redox reaction, electrochemical activation and the effect of the combination of strategies in achieving next-generation high-capacity cathodes.
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Spence, Stephanie L. "Tuning the Morphology and Electronic Properties of Single-Crystal LiNi0.5Mn1.5O4-δ." Thesis, Virginia Tech, 2020. http://hdl.handle.net/10919/100790.

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The commercialization of lithium-ion batteries has played a pivotal role in the development of consumer electronics and electric vehicles. In recent years, much research has focused on the development and modification of the active materials of electrodes to obtain higher energies for a broader range of applications. High voltage spinel materials including LiNi0.5Mn1.5O4-δ (LNMO) have been considered as promising cathode materials to address the increasing demands for improved battery performance due to their high operating potential, high energy density, and stable cycling lifetimes. In an effort to elucidate fundamental structure-property relationships, this thesis explores the tunable properties of single-crystal LNMO. Utilizing facile molten salt synthesis methods, the structural and electronic properties of LNMO can be well controlled. Chapter 2 of this thesis focuses on uncovering the effect of molten salt synthesis parameters including molten salt composition and synthetic temperature on the materials properties. A range of imaging, microscopic, and spectroscopic techniques are used to characterize structural and electronic properties which are investigated in tandem with electrochemical performance. Results indicate the Mn oxidation state is highly dependent on synthesis temperature and can dictate performance, while the molten salt composition strongly influences the particle morphology. In Chapter 3, we explore the concept of utilizing LNMO as a tunable support for heterogeneous metal nanocatalysts, where alteration of the support structure and electronics can have an influence on catalytic properties due to unique support effects. Ultimately, this work illustrates the tunable nature of single-crystal LNMO and can inform the rational design of LNMO materials for energy applications.
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The development of lithium-ion batteries has been fundamental to the expansion and prevalence of consumer electronics and electric vehicles in the twenty-first century. Despite their ubiquity, there is an ongoing drive by researchers to address the limitations and improve the quality and performance of lithium ion batteries. Much research has focused on altering the composition, structure, or properties of electrodes at the materials level to design higher achieving batteries. A fundamental understanding of how composition and structure effect battery performance is necessary to progress toward better materials. This thesis focuses on investigating the properties of LiNi0.5Mn1.5O4-δ (LNMO). LNMO material is considered a promising cathode material to meet the increasing consumer demands for improved battery performance. Through the synthesis methods, the shape of individual particles and the global electronic properties of LNMO can be tuned. In this work, specific synthesis parameters are systematically tuned and the properties of the resultant LNMO materials are explored. Electrochemical testing also evaluates the performance of the materials and offers insights into how they may fair in real battery systems. In an effort to potentially recycle spent battery materials, LNMO is also utilized as a catalyst support. Alteration of shape and electronic properties of the LNMO support can influence the catalytic properties, or the ability of the material to enhance the rate of a chemical reaction. Overall, this thesis explores how LNMO can be tuned and utilized for different applications. This work provides insights for understanding LNMO properties and direction for the development of future battery materials.
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Hossain, A. "Synthesis, crystal structure and properties of complex oxides with the perovskite structure based on neodymium, alkaline earth and 3d-transition metals : dissertation for the degree of candidate of chemical sciences : 02.00.04." Thesis, б. и, 2019. http://hdl.handle.net/10995/82032.

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Şahin, Aytaç Eanes Mehtap. "Hydrothermal Synthesis and Characterization of Transition Metal Oxides/." [s.l.]: [s.n.], 2004. http://library.iyte.edu.tr/tezler/master/malzemebilimivemuh/T000435.doc.

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Fanchon, Eric. "Etude structurale de conducteurs ioniques unidimensionnels de type hollandite." Grenoble 2 : ANRT, 1987. http://catalogue.bnf.fr/ark:/12148/cb37604938h.

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Mann, Peter David Alexander. "Electronic structure of layered transition metal oxides." Thesis, University of Cambridge, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.612888.

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Guo, Yuzheng. "Electronic structures of transition metal oxides." Thesis, University of Cambridge, 2014. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.648465.

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Gibbs, Alexandra S. "Emergent states in transition metal oxides." Thesis, University of St Andrews, 2013. http://hdl.handle.net/10023/3557.

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Transition metal oxides adopt a wide variety of crystal structures and display a diverse range of physical phenomena from Mott insulating states to electron-nematics to unconventional superconductivity. Detailed understanding of these states and how they may be manipulated by structural modifications requires both precise structural knowledge and in-depth physical property measurements using as many techniques over as wide a range of phase space as possible. In the work described in this thesis a range of transition metal oxides were studied using high-resolution powder neutron diffraction and detailed low-temperature physical property measurements. The quaternary barium orthotellurates Ba₂NiTeO₆, Ba₂CuTeO₆ and Ba₂ZnTeO₆ belong to an almost unstudied family of materials. The development of procedures for synthesizing large single crystals has facilitated the investigation of interesting new anisotropic magnetic states in the Cu and Ni systems and the existence of a possible structural phase transition in the Zn-based compound. YMnO₃ is a multiferroic with improper ferrielectricity. The study of the high-temperature structural phases described in this thesis has led to the identification both of the transition path to the ferrielectric state and the identification of an isostructural phase transition within the ferrielectric phase. BiFe₀.₇Mn₀.₃O₃ is also a multiferroic material but with proper ferroelectricity. The investigation of the structural phases of this compound have provided confirmation of the high-temperature phases with the reassignment of the symmetry of the highest-temperature phase which is intriguingly different to that of the unsubstituted material. Finally, an investigation of the electronic structures of the high conductivity delafossites PdCoO₂ and PdCrO₂ using micro-cantilever torque magnetometry measurements of quantum oscillations is described. This has resolved the warping of the Fermi surface of PdCoO₂ and given insights into the complicated Fermi surface of the itinerant antiferromagnet PdCrO₂.
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Payne, David J. "The Electronic Structure of Post Transition Metal Oxides." Thesis, University of Oxford, 2008. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.491678.

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The electronic structure of the oxides Pb02, In203, PbO and Bh03 have been studied using high resolution X-ray photoelectron spectroscopy (XPS), ultra-violet photoemission spectroscopy (UPS), hard X-ray photoelectron spectroscopy (HXPS), and X-ray emission (XES). These techniques are supported by band structure calculations carried out within the framework of density functional theory (DFT). It has been demonstrated using UPS, XPS and HXPS that the metallic nature l Trinity Term 2008. David J. Payne Submitted for the degree of Doctor of Philosophy Trinity College, Oxford. ,. ~!II ItI \IfI [l I ofPb02 arises from the occupation of conduction band states above the Fermi level of stoichiometric Pb02, most likely arising from oxygen vacancy defects. XPS and HXPS studies of the Pb 4/ core line show that strong satellites are observed at an energy consistent with the plasmon frequency observed in electron energy loss spectra. These satellites are not present in UPS measurements of the Pb 5d core line. It has been shown using XPS, HXPS, XES and DFT that the fundamental band gap for In203 is much smaller than the often quoted value of 3.75 eV. The fundamental band gap is direct, but direct optical transitions give minimal intensity until 0.81 eV below the valence band maximum. The results are consistent with a fundamental bandgap in the region of2.67eV. Structural distortions in post-transition metal oxides are often explained in terms of the influence of sp hybrid 'lone pairs'. XPS and XES measurements on a- PbO and a-Bh03 show that this model must be revised. A high density of metal 6s states is observed at the bottom of the valence band, and would therefore be unable to directly participate in hybridization with metal 6p states which lie above the valence band. These measurements are consistent with the results of density functional theory calculations.
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Books on the topic "Crystal Structure - Transition Metal Oxides"

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Rao, C. N. R. Transition metal oxides: Structure, properties, and synthesis of ceramic oxides. 2nd ed. New York: Wiley-VCH, 1998.

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Transition metal oxides: An introduction to their electronic structure and properties. Oxford: Clarendon Press, 2010.

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Transition metal oxides: An introduction to their electronic structure and properties. Oxford: Clarendon Press, 1992.

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Cox, P. A. Transition metal oxides: An introduction to their electronic structure and properties. Oxford: Clarendon Press, 1995.

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1953-, Fujimori A., Tokura Y. 1954-, and Taniguchi International Symposium on the Theory of Condensed Matter (17th : 1994 : Kashikojima, Japan), eds. Spectroscopy of mott insulators and correlated metals: Proceedings of the 17th Taniguchi Symposium, Kashikojima, Japan, October 24-28, 1994. Berlin: Springer, 1995.

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Raveau, B., and C. N. R. Rao. Transiti Metal Oxides: Structure, Porperties, and Synthesis of Ceramic Oxides. 2nd ed. Vch Pub, 1995.

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Cox, P. A. Transition Metal Oxides: An Introduction to their Electronic Structure and Properties (International Series of Monographs on Chemistry 27). Oxford University Press, USA, 1995.

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Liu, Hui-Ping. Magnetic Ordering and Crystal Structure in Selected Transition-Metal Compounds. Uppsala Universitet, 1999.

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Fromme, Bärbel. D-D Excitations in Transition-Metal Oxides: A Spin-Polarized Electron Energy-Loss Spectroscopy Study. Springer, 2007.

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d-d Excitations in Transition-Metal Oxides: A Spin-Polarized Electron Energy-Loss Spectroscopy (SPEELS) Study (Springer Tracts in Modern Physics). Springer, 2001.

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Book chapters on the topic "Crystal Structure - Transition Metal Oxides"

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Corbett, John D., and Robert E. McCarley. "New Transition Metal Halides and Oxides with Extended Metal—Metal Bonding." In Crystal Chemistry and Properties of Materials with Quasi-One-Dimensional Structures, 179–204. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4528-9_5.

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Kiselev, Vsevolod F., and Oleg V. Krylov. "The Electronic Structure of Transition-Metal Atoms." In Adsorption and Catalysis on Transition Metals and Their Oxides, 5–47. Berlin, Heidelberg: Springer Berlin Heidelberg, 1989. http://dx.doi.org/10.1007/978-3-642-73887-6_2.

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Cox, P. A. "The Electronic Structure of Transition Metal Oxides and Chalcogenides." In Physics and Chemistry of Low-Dimensional Inorganic Conductors, 255–70. Boston, MA: Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-1149-2_15.

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Henrich, V. E. "Single-Crystal Studies of Molecular and Atomic Adsorption on Transition-Metal Oxides." In Adsorption on Ordered Surfaces of Ionic Solids and Thin Films, 125–35. Berlin, Heidelberg: Springer Berlin Heidelberg, 1993. http://dx.doi.org/10.1007/978-3-642-78632-7_12.

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Fujimori, A. "Electronic Structure of Electron- and Hole-Doped 3d Transition-Metal Oxides." In Springer Series in Solid-State Sciences, 307–12. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-84718-9_28.

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Freeman, A. J., and Jaejun Yu. "Electronic Structure, Charge Transfer Excitations and High Tc Superconductivity in Transition Metal Oxides." In Alloy Phase Stability, 613–20. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-0915-1_39.

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Goloboy, J. C., W. G. Klemperer, T. A. Marquart, G. Westwood, and O. M. Yaghi. "Complex Oxides as Molecular Materials: Structure and Bonding in High-Valent Early Transition Metal Compounds." In Polyoxometalate Molecular Science, 79–174. Dordrecht: Springer Netherlands, 2003. http://dx.doi.org/10.1007/978-94-010-0091-8_4.

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Nakatani, Naoki, Jia-Jia Zheng, and Shigeyoshi Sakaki. "Approach of Electronic Structure Calculations to Crystal." In The Materials Research Society Series, 209–55. Singapore: Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-0260-6_11.

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AbstractNowadays, the importance of molecular crystals and solids with regular structures is increasing in both basic chemistry and applied fields. However, theoretical studies of those systems based on electronic structure theories have been limited. Although density functional theory (DFT) calculations using generalized gradient approximation type functional under periodic boundary condition is effective for such theoretical studies, we need some improvements for calculating the dispersion interaction and the excited state of crystals. Accordingly, in this chapter, two methods for calculating the electronic structures of molecular crystals are discussed: cluster-model/periodic-model (CM/PM)-combined method and quantum mechanics/periodic-molecular mechanics (QM/periodic-MM) method. In the CM/PM-combined method, an infinite crystal system is calculated by the DFT method under periodic boundary condition, and important moieties, which are represented by CMs, are calculated by either DFT method with hybrid-type functionals or wave function theories such as the Møller–Plesset second-order perturbation theory (MP2), spin-component-scaled-MP2, and coupled-cluster singles and doubles theory with perturbative triples (CCSD(T)). This method is useful for gas adsorption into crystals such as metal–organic frameworks. In the QM/periodic-MM method, an important moiety is calculated using a QM method such as the DFT method with hybrid-type functionals and wave function theories, where the effects of the crystal are incorporated into the QM calculation via the periodic MM method using a classical force field. This method is useful for theoretical studies of excited states and chemical reactions. The applications of these methods in the following processes are described in this chapter: adsorption of gas molecules on metal–organic frameworks, chemical reactions in crystals, and luminescence of the crystals of transition metal complexes. To the best of our knowledge, the theoretical calculations conducted in this chapter show one of the successful approaches of electronic structure theories to molecular crystals, because of the reasonable and practical approximations.
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Terakura, Kiyoyuki, Zhong Fang, and Igor V. Solovyev. "Present Status of the First-Principles Electronic Structure Calculations for the Strongly Correlated Transition-Metal Oxides." In Springer Series in Solid-State Sciences, 34–44. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/978-3-642-60041-8_4.

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Laversenne, L. "Synthesis and crystal structure of post transition metal borohydrides: M(BH4)y, M= Al, Ga, In, Tl." In Hydrogen Storage Materials, 300–301. Berlin, Heidelberg: Springer Berlin Heidelberg, 2018. http://dx.doi.org/10.1007/978-3-662-54261-3_53.

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Conference papers on the topic "Crystal Structure - Transition Metal Oxides"

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Chain, Elizabeth E. "Optical properties of vanadium oxide films." In OSA Annual Meeting. Washington, D.C.: Optica Publishing Group, 1989. http://dx.doi.org/10.1364/oam.1989.ms2.

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Several oxides of vanadium undergo a transition from a semiconductor or insulating state to a metal phase at a critical temperature. VO2 undergoes this transition near 68°C, while V2O5 undergoes a similar phase transition near 257°C, and V2O3 undergoes a similar transition near 150 K. During the transition a change in oxide crystal structure is accompanied by large changes in electrical and optical behavior. Thin films of vanadium oxides are capable of reversibly switching from the semiconductor to the metallic state at high speeds with high spatial resolution. Therefore, these oxides have potential use, particularly in thin film form, for a wide variety of applications involving thermally activated electronic or optical switching devices. Such films are of considerable technical interest because of applications in chemical sensors, energy-conserving coatings, transparent conductors, and switching materials. The numerous potential electronic, optic, and optoelectronic device applications which have been suggested have stimulated work on the preparation of thin films by a variety of techniques, including chemical vapor deposition, solgel, evaporation, and sputter deposition.
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Tuschel, David D., Gustavo R. Paz-Pujalt, and William P. Risk. "Structural Characterization of Rb+ Exchanged KTiOPO4 by Micro-Raman Spectroscopy." In Compact Blue-Green Lasers. Washington, D.C.: Optica Publishing Group, 1994. http://dx.doi.org/10.1364/cbgl.1994.cthb.6.

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Partial ion exchange of the alkali cation in single-crystal transition metal oxides that have a high nonlinear susceptibility is a convenient way of fabricating waveguides for second harmonic generation.1-3
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Hou, Changjun, Jiale Dong, Yan Xu, Danqun Huo, Yike Tang, and Jun Yang. "Preparation and Characterization of Pt/WO3 Nano-Film and Its Hydrogen-Sensing Properties." In 2008 Second International Conference on Integration and Commercialization of Micro and Nanosystems. ASMEDC, 2008. http://dx.doi.org/10.1115/micronano2008-70010.

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Tungsten trioxide is an n-type semiconductor, which has been extensively used for the development of metal oxide semiconductor gas sensors. The hydrogen gas sensing performance of platinum (Pt) catalyst activated WO3 thin films were investigated here. All of the Pt/WO3 films membranes are sensitive to hydrogen gas and the sample by sol-gel and DC reactive magnetron sputtering methods. X-ray diffraction results indicate that the tungsten trioxide is cubic crystal, and the AFM analysis shows molecular structures of the samples are tetrahedron. It means the four consecutive quadrilateral forms we observed in the 9nmx9nm molecular structure are scattergram of tungsten-ions and oxide-ions on 106 sides in WO2.9 structure cell, and the lost one oxide-ion resulted in the transition of WO3 to WO2.9. With anneal temperature rising, the membranous poriness decreasing. The higher crystal degree is, the lower gasochromic efficiency is. The change of combining environment and content of O−2 ions in colorized / decolorized state WOx films was observed in XPS analysis of Pt/WO3 film, the peak shape had changed greatly. As a result, the explanation to this phenomenon is available here according to XPS chemical shift of electric potential model theory.
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McLeod, John A., Robert J. Green, Nikolay A. Skorikov, L. D. Finkelstein, Mahmoud Abu-Samak, Ernst Z. Kurmaev, and Alexander Moewes. "Valence structure of alkaline and post-transition metal oxides." In SPIE OPTO, edited by Ferechteh H. Teherani, David C. Look, and David J. Rogers. SPIE, 2011. http://dx.doi.org/10.1117/12.881181.

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Lucovsky, Gerald, and Jan Lüning. "Spectroscopic Studies of Electronically Active Defects in Transition Metal Oxides for Advanced Si Devices." In X-RAY ABSORPTION FINE STRUCTURE - XAFS13: 13th International Conference. AIP, 2007. http://dx.doi.org/10.1063/1.2644526.

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Nishikawa, H. "UV control of electric/magnetic properties of transition metal oxides grown on SrTiO3 single crystal." In 2013 6th International Conference on Advanced Infocomm Technology (ICAIT). IEEE, 2013. http://dx.doi.org/10.1109/icait.2013.6621501.

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Curtin, Paul R., Steve Constantinides, and Patricia Iglesias Victoria. "Fracture Toughness of Samarium Cobalt Magnets." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-53435.

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Samarium Cobalt (SmCo) magnets have been the magnet of choice for a variety of industries for many years due to their favorable magnetic properties. Their high coercivity, combined with a low temperature coefficient, make them the ideal permanent magnet for demanding high temperature applications. One of the biggest concerns with rare earth magnets is their brittleness. Samarium Cobalt magnets in particular are prone to fracturing during machining and assembly. In manufacturing, great care must be taken to avoid chipping or fracturing these magnets due to their brittle nature. There are two main grades of Samarium Cobalt magnets, 1:5 and 2:17. These ratios define the nominal ratio of rare earth to transition metal content. In this paper, an investigation is performed on the fracture toughness of permanent magnets based on the Samarium Cobalt 2:17 composition. Various techniques are used to characterize the microstructure of the material, and quantify the material properties. Optical microscopy is used to characterize the grain structure of the material and quantify the porosity of the material after sintering. By comparing the average grain size and fracture toughness of several samples, grain size was shown to not affect fracture toughness in standard material. Latent cracks in defective material showed no preference to follow grain boundaries, oxides inclusions or voids. River marks in fracture surfaces are seen through scanning electron microscopy, confirming the transgranular cracking pattern seen by Li et al [1]This suggests that the toughness of the material is an inherent property of the main phase, not of grain boundaries or contaminants. Samarium Cobalt magnets exhibit both mechanical and magnetic anisotropy due to the alignment of their crystal structure in the manufacturing process. Using Palmqvist indentation crack techniques, the magnetic orientation of the grains was seen to greatly influence the direction of crack propagation from the tip of the indenter. Measurements of fracture toughness using this technique produce highly scattered data due to this anisotropic nature of the material. Specimens loaded with the indenter axis parallel to the direction of orientation show normal Palmqvist cracks, while specimens loaded perpendicular to the direction of magnetization exhibit crack propagation initiating from the faces of the indenter. To better quantify the material’s brittleness, fracture testing is performed on specially prepared samples to obtain an absolute measure of fracture toughness (K1c). Results show that SmCo is measurably weaker than other magnetic materials such as neodymium iron boron magnets[2]. Furthermore, neither relative concentration of Samarium nor source of raw material show notable effect on the fracture toughness of the material.
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Kanchanadevi, S., S. Parveen, and V. Mahalingam. "Synthesis, characterization, crystal structure and DNA-binding studies of transition metal hydrazone complexes." In 9TH NATIONAL CONFERENCE ON THERMOPHYSICAL PROPERTIES (NCTP-2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5031734.

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Lucovsky, G., C. Adamo, K. B. Chung, L. Miotti, and D. Scholm. "Spectroscopic Studies of Electronic Structure of Elemental and Complex Transition Metal Oxides: d-state Occupation and Device Functionality." In 2009 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2009. http://dx.doi.org/10.7567/ssdm.2009.p-9-12.

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Lucovsky, G., K. B. Chung, H. Seo, and J. P. Long. "Spectroscopic Studies of Electronic Structure of Intrinsic O-atom Vacancy Defects in Hf Dioxide and Other Transition Metal ™ Oxides." In 2009 International Conference on Solid State Devices and Materials. The Japan Society of Applied Physics, 2009. http://dx.doi.org/10.7567/ssdm.2009.p-1-6.

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Reports on the topic "Crystal Structure - Transition Metal Oxides"

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Roberts, Joel Glenn. Surface structure determinations of crystalline ionic thin films grown on transition metal single crystal surfaces by low energy electron diffraction. Office of Scientific and Technical Information (OSTI), May 2000. http://dx.doi.org/10.2172/764397.

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