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Littérature scientifique sur le sujet « DFT and TB »

Auteur : Grafiati

Publié le 11 janvier 2025

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Articles de revues sur le sujet "DFT and TB"

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Duarte, Hélio A., Thomas Heine, and Gotthard Seifert. "DFT ×TB − a unified quantum-mechanical hybrid method." Theoretical Chemistry Accounts 114, no. 1-3 (2005): 68–75. http://dx.doi.org/10.1007/s00214-005-0645-0.

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Bhatt, Nisarg K., A. B. Patel, A. Y. Vahora, P. R. Vyas, B. Y. Thakore, and Ashvin R. Jani. "Structural and Vibrational Properties of FeO Using First-Principles." Advanced Materials Research 665 (February 2013): 49–52. http://dx.doi.org/10.4028/www.scientific.net/amr.665.49.

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We have studied the equation of states and vibrational properties of FeO using DFT based plane-wave pseudopotential (PW-DFT) within the generalized gradient approximation. The calculated cohesive properties at ambient condition, namely, lattice constant (a0), bulk modulus (B0) and its first pressure derivative (), are reported for B1-phase of FeO, in agreement with previous experimental and other theoretical results. A linear-response approach to the density functional theory was used to derive the phonon frequencies and phonon density of state (p-dos). Further, in order to calculate both stat

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Asadi-Aghbolaghi, Narges, Johann Pototschnig, Zahra Jamshidi, and Lucas Visscher. "Effects of ligands on (de-)enhancement of plasmonic excitations of silver, gold and bimetallic nanoclusters: TD-DFT+TB calculations." Physical Chemistry Chemical Physics 23, no. 33 (2021): 17929–38. http://dx.doi.org/10.1039/d1cp03220h.

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Chen, Peng, Jin-Yu Zou, and Bang-Gui Liu. "Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2monolayer." Physical Chemistry Chemical Physics 19, no. 21 (2017): 13432–37. http://dx.doi.org/10.1039/c7cp02158e.

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The electronic, magnetic, and topological properties of a CoBr<sub>2</sub>monolayer are studied in the framework of density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of the Wannier basis.

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Shah, Saima Ahmad, Mudasser Husain, Nasir Rahman, et al. "Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃ and InBeCl₃: a DFT study." RSC Advances 12, no. 13 (2022): 8172–77. http://dx.doi.org/10.1039/d2ra00943a.

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In the scheme of density functional theory (DFT), Structural, elastic, electronic, and optical properties calculations of GaBeCl3 and InBeCl3 are carried out using Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) installed in Wein2k software.

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Mendoza-Huizar, Luis. "A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in aqueous phase." Journal of the Serbian Chemical Society 83, no. 9 (2018): 981–93. http://dx.doi.org/10.2298/jsc170927034m.

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In the present work, the global and local reactivity of S-(4-chlorobenzyl)- N,N-diethylthiocarbamate (TB) and its oxidized derivatives (sulfone (TBSu) and sulfoxide (TBS) were analyzed. In addition, the chemical reactivities of the dechlorinated forms of TB (DTB), TBSu (DTBSu) and TBS (DTBS) were studied. The calculations were performed at the wB97XD/6- -311++G(2d,2p) level of theory in the aqueous phase. The condensed Fukui functions indicated that for TB and DTB, the most preferred sites for donating electron in a reaction are located on the S and N atoms, while the most reactive sites for a

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Rai, D. P., A. Shankar, Sandeep Sandeep, M. P. Ghimire, R. Khenata, and R. K. Thapa. "Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study." RSC Advances 5, no. 115 (2015): 95353–59. http://dx.doi.org/10.1039/c5ra12897h.

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A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of Zr<sub>x</sub>Hf<sub>1−x−y</sub>Ta<sub>y</sub>NiSn.

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Rahnamaye Aliabad, H. A., Z. Barzanuni, S. Ramezani Sani, et al. "Thermoelectric and phononic properties of (Gd, Tb) MnO3 compounds: DFT calculations." Journal of Alloys and Compounds 690 (January 2017): 942–52. http://dx.doi.org/10.1016/j.jallcom.2016.08.167.

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Gao, Fei, Eric J. Bylaska, and William J. Weber. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479 (January 2005): 3087–90. http://dx.doi.org/10.4028/www.scientific.net/msf.475-479.3087.

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The defect properties and atomic configurations in GaN have been comparatively investigated using density functional theory (DFT) and molecular dynamics method with two representative potentials. The DFT calculations show that the relaxation of vacancies is generally small, but the relaxation around antisite defects is large. The N interstitials, starting from any possible configurations, eventually relax into a N+-N< 0 2 11 > split interstitial. In the case of Ga interstitials, the most stable configuration is a Ga octahedral interstitial, but the Ga+-Ga< 0 2 11 > split interstiti

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Asadi-Aghbolaghi, Narges, Robert Rüger, Zahra Jamshidi, and Lucas Visscher. "TD-DFT+TB: An Efficient and Fast Approach for Quantum Plasmonic Excitations." Journal of Physical Chemistry C 124, no. 14 (2020): 7946–55. http://dx.doi.org/10.1021/acs.jpcc.0c00979.

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Thèses sur le sujet "DFT and TB"

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Serrano, richaud Elisa. "Modelling electronic and optical properties of 2D heterostructures." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASP121.

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Le graphène (Gr) et le nitrure de bore hexagonal (hBN) ont un paramètre de réseau similaire (décalage de ~1,5 %) et des propriétés différentes : le Gr est un métal connu pour sa conductivité élevée et le hBN est un isolant à grand écart (~6eV) avec une forte émission d'UV. En raison de ces deux remarques, ils sont des candidats parfaits pour être empilés côte à côte dans une hétérostructure latérale au lieu d'être empilés l'un sur l'autre dans une hétérostructure verticale plus courante. Dans cette thèse, je m'intéresserai à la modélisation des propriétés électroniques et optiques des hétérost

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Garabato, Brady D. "Synthesis and Computational Studies of a New Class of Lanthanide Niobate Cluster : [Ln₄(H₂O)₈(SO₄)₅(NbO₃)₂]+3H₂O; Ln= Dy, Tb." TopSCHOLAR®, 2013. http://digitalcommons.wku.edu/theses/1294.

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Polyoxoniobates (PONbs) are a small family of highly electron-rich clusters. The development of new solids composed of these clusters have applications in green energy and electronics. However, the high charge environment of PONbs typically requires alkaline synthetic conditions that are unsuitable for introducing other metals and organic molecules, making synthesis of new systems difficult. To date, very few transition metals and organic ligands have been incorporated into these PONb solids, and lanthanide metal inclusion, which generally improves photoconductivity due to longlived f-orbital

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Zienert, Andreas. "Electronic Transport in Metallic Carbon Nanotubes with Metal Contacts." Doctoral thesis, Universitätsbibliothek Chemnitz, 2013. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-108205.

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The continuous migration to smaller feature sizes puts high demands on materials and technologies for future ultra-large-scale integrated circuits. Particularly, the copper-based interconnect system will reach fundamental limits soon. Their outstanding properties make metallic carbon nanotubes (CNTs) an ideal material to partially replace copper in future interconnect architectures. Here, a low contact resistance to existing metal lines is crucial. The present thesis contributes to the theory and numerical description of electronic transport in metallic CNTs with metal contacts. Different theo

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Hellström, Sandra, and Frida Nyberg. "Tbc, ett globalt hot : Sjuksköterskans arbete för att främja följsamhet och minska resistensutveckling av mykobakterium tuberkulosis." Thesis, Halmstad University, School of Social and Health Sciences (HOS), 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:hh:diva-3722.

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<p>Tuberkulos (tbc) är en luftburen droppsmitta orsakad av mykobakterium tuberkulosis. Tbc är den sjukdom som efter AIDS orsakar flest dödsfall, trots att botande behandling finns. Behandlingen är krävande för den tbc-smittade att genomgå och bygger på en kombination av en rad antibiotika som måste intas under minst sex månader. Ett avvikande i behandlingen kan resultera i att mykobakterium tuberkulosis blir resistent mot de ordinerade antibiotika. Följsamhet av långtidsbehandlingar som tbc-behandling graderas till 50 %. Syftet med litteraturstudien var att ur ett globalt perspektiv beskriva h

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Zienert, Andreas. "Electronic Transport in Metallic Carbon Nanotubes with Metal Contacts." Doctoral thesis, 2012. https://monarch.qucosa.de/id/qucosa%3A19863.

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The continuous migration to smaller feature sizes puts high demands on materials and technologies for future ultra-large-scale integrated circuits. Particularly, the copper-based interconnect system will reach fundamental limits soon. Their outstanding properties make metallic carbon nanotubes (CNTs) an ideal material to partially replace copper in future interconnect architectures. Here, a low contact resistance to existing metal lines is crucial. The present thesis contributes to the theory and numerical description of electronic transport in metallic CNTs with metal contacts. Different theo

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Chapitres de livres sur le sujet "DFT and TB"

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Moriarty, John A. "Fundamental Principles in Metals Physics." In Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0002.

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Abstract In this chapter, the underlying fundamental principles in metals physics necessary to develop quantum-based interatomic potentials in subsequent chapters are discussed. Density functional theory (DFT) is reviewed together with guidance from DFT electronic-structure calculations for both prototype simple metals and d-band transition metals. The nearly free electron (NFE) nature of the valence energy bands in simple metals allows a quantum treatment of the cohesive-energy functional within a plane wave basis set and the use of pseudopotential perturbation theory. The narrow d bands of transition series metals can be treated in a tight-binding (TB) representation with localized d basis states and simplified canonical d bands. The full hybrid NFE-TB nature of d-band metals, including sp-d hybridization, can be accommodated in a mixed basis set of plane waves and localized d states through the use of generalized pseudopotential theory, which is developed from a rigorous pseudo-Green’s function approach applied to DFT.

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Sharma, Ramesh, Jisha Annie Abraham, Jagadish Chandra Mahato, Sajad Ahmed Dar, and Vipul Srivastava. "Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application." In Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.99774.

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Diluted magnetic semiconductor (DMS) materials have gained a lot of attention in the last decade due to their possible use in spintronics. In this chapter, the effect of transition metal (TM) i.e., Mn and Fe doping on the structural, electronic, magnetic as well as optical properties of pure and doped LuN has been presented from the first principles density functional theory (DFT) calculation with the Perdew-Burke-Ernzerhof-generalized gradient approximation (PBE-GGA) and Tran Blaha modified Becke-Johnson potential (TB-mBJ) as correlation potentials. The predicted Curie temperature is expected to be greater than room temperature in order to better understand the ferromagnetic phase stability, which has also been confirmed through the formation and cohesive energies. The calculated lattice constants for perfect LuN (rock-salt structure) are in good agreement with the experimental values. Interestingly, doping of Mn and Fe on pure LuN displays indirect band gap to a direct band gap with half metallic and metallic character. The detailed analyses combined with density of state calculations support the assignment that the Half-magnetism and magnetism are closely related to the impurity band at the origin of the hybridization of transition states in the Mn-doped LuN. Absorption spectra are blue shifted upon increase in dopant contents and absorption peaks are more pronounced in UV region. The refractive index and dielectric constant show increase in comparison to the pure LuN. According to the Penn’s model, the predicted band gaps and static actual dielectric constants vary. These band gaps are in the near visible and ultraviolet ranges, as well as the Lu0.75TM0.25N (TM = Fe, Mn) materials could be considered possible candidates for the production of optoelectronic, photonic, and spintronic devices in the future.

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Chauhan, Mrs Pooja. "Antitubercular Agents." In Edited Book of Pharmacology-III [According to Latest Syllabus of B. Pharm-VI Semester of Pharmacy Council of India]. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/nbennurphch9.

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Antitubercular agents are medications used to treat tuberculosis (TB), a serious infectious disease caused by Mycobacterium tuberculosis. These agents are categorized into first-line and second-line drugs based on their efficacy, toxicity, and role in TB treatment regimens. First-line antitubercular drugs, such as isoniazid, rifampin, pyrazinamide, and ethambutol, are the cornerstone of TB therapy due to their high potency and relative safety. These drugs are usually administered in combination to prevent the development of drug resistance and to effectively eradicate the bacteria. Treatment typically lasts for at least six months, with an initial intensive phase followed by a continuation phase. Second-line drugs, including fluoroquinolones and injectable agents like amikacin, are used when the first-line drugs are ineffective due to resistance or intolerance. The prolonged duration and complexity of TB treatment can lead to challenges with patient adherence, which is critical for preventing the spread of resistant TB strains. Advances in TB research aim to shorten treatment duration, improve drug efficacy, and reduce side effects. Additionally, public health strategies, including Directly Observed Therapy (DOT), are implemented to ensure compliance and successful treatment outcomes.

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"Directly Observed Therapy for the Treatment of Tuberculosis in Baltimore." In 50 Studies Every Doctor Should Know, edited by Michael E. Hochman, Steven D. Hochman, Michael E. Hochman, and Steven D. Hochman. Oxford University Press, 2021. http://dx.doi.org/10.1093/med/9780197533642.003.0050.

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This chapter provides a summary of a landmark study in systems-based practice. Is directly observed therapy (DOT) effective in lowering the rates of tuberculosis (TB) in communities? Starting with this question, it describes the basics of the study, including funding, study location, who was studied, how many patients, study overview, study intervention, follow-up, endpoints, results, and criticism and limitations. The chapter briefly reviews other relevant studies and information, discusses implications, and concludes with a relevant clinical case.

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Costa, João G. Q. "Decision analysis of strategies to deal with non-compliance with TB treatment." In The Economics of Infectious Disease. Oxford University PressOxford, 2006. http://dx.doi.org/10.1093/oso/9780198516217.003.0007.

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Abstract Non-compliance in tuberculosis (TB) treatment is a major cause of concern because it increases the chance of drug resistance and of spreading the disease to others. Non-compliance requires resources that would not be used if the patient had followed the treatment. A patient who abandons the treatment and eventually comes back to start a new treatment has to be enrolled in a longer and more expensive drug scheme. In this way, the resources consumed in the first treatment are wasted and new resources have to be spent on the same patient. One of the reasons why the World Health Organization (WHO) supports DOT (directly observed treatment) is the increase in compliance achieved by this strategy, but DOT has been questioned as not feasible in many contexts.

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Actes de conférences sur le sujet "DFT and TB"

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Balkoulga, Joël Martial, Antoine Béré, Sidiki Zongo, et al. "Comparative Study of the Electronic Properties of Hexagonal and Orthorhombic Structures of RMnO₃-Type Perovskites (R=Tb, Dy, Ho and Er) by DFT Calculations." In 2024 IEEE Multi-conference on Natural and Engineering Sciences for Sahel's Sustainable Development (MNE3SD). IEEE, 2024. https://doi.org/10.1109/mne3sd63831.2024.10812115.

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He, Zhixue, Ming Luo, Zhu Yang, Shaohua Yu, and Qi Yang. "Experimental demonstration of 1.45-Tb/s single channel coherent optical DFT-Spread OFDM transmissions." In Asia Communications and Photonics Conference and Exhibition. OSA, 2011. http://dx.doi.org/10.1364/acp.2011.83090y.

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He, Zhixue, Ming Luo, Zhu Yang, Shaohua Yu, and Qi Yang. "Experimental demonstration of 1.45-Tb/s single channel coherent optical DFT-spread OFDM transmissions." In SPIE/OSA/IEEE Asia Communications and Photonics, edited by Xiang Liu. SPIE, 2011. http://dx.doi.org/10.1117/12.905344.

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Li, An, Xi Chen, Guanjun Gao, and William Shieh. "Transmission of 1-Tb/s Unique-word DFT-Spread OFDM Superchannel over 8,000-km SSMF." In Asia Communications and Photonics Conference and Exhibition. OSA, 2011. http://dx.doi.org/10.1364/acp.2011.830929.

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Li, An, Xi Chen, Guanjun Gao, and William Shieh. "Transmission of 1-Tb/s unique-word DFT-spread OFDM superchannel over 8,000-km SSMF." In SPIE/OSA/IEEE Asia Communications and Photonics, edited by Xiang Liu. SPIE, 2011. http://dx.doi.org/10.1117/12.919896.

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Shiri, Daryoush, Yifan Kong, A. Buin, and M. P. Anantram. "Investigation of Strain Effects on the Band-Structure of Si Nanowires using TB and DFT Methods." In 2008 8th IEEE Conference on Nanotechnology (NANO). IEEE, 2008. http://dx.doi.org/10.1109/nano.2008.107.

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Li, An, Xi Chen, Guanjun Gao, Abdullah Al Amin, William Shieh, and Brian S. Krongold. "Transmission of 1.63-Tb/s PDM-16QAM Unique-word DFT-Spread OFDM Signal over 1,010-km SSMF." In Optical Fiber Communication Conference. OSA, 2012. http://dx.doi.org/10.1364/ofc.2012.ow4c.1.

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Li, Chao, Ivan B. Djordjevic, Ming Luo, et al. "Ultra Long-Haul Transmission of a 1-Tb/s LDPC-Coded DFT-S OFDM-8PSK Superchannel over 12,160 km." In Asia Communications and Photonics Conference. OSA, 2013. http://dx.doi.org/10.1364/acp.2013.af2e.2.

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Li, Chao, Ivan B. Djordjevic, Ming Luo, et al. "Ultra Long-Haul Transmission of a 1-Tb/s LDPC-Coded DFT-S OFDM-8PSK Superchannel over 12,160 km." In Asia Communications and Photonics Conference. OSA, 2013. http://dx.doi.org/10.1364/acpc.2013.af2e.2.

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Khuili, Mohamed, Nejma Fazouan, and Hassna Abou El Makarim. "DFT study of physical properties of wurtzite, zinc blende, and rocksalt phases of zinc oxide using GGA and TB-mBJ potential." In 2015 3rd International Renewable and Sustainable Energy Conference (IRSEC). IEEE, 2015. http://dx.doi.org/10.1109/irsec.2015.7454962.

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