Littérature scientifique sur le sujet « Density Functional Theory (DFT) - First Principles Calculations »
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Articles de revues sur le sujet "Density Functional Theory (DFT) - First Principles Calculations"
Wang, Yuqiu, Binkai Yu, Jin Xiao, Limin Zhou et Mingzhe Chen. « Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries ». Batteries 9, no 2 (27 janvier 2023) : 86. http://dx.doi.org/10.3390/batteries9020086.
Texte intégralHashir, P., P. P. Pradyumnan, Aadil Fayaz Wani et Kulwinder Kaur. « Experimental and First-Principles Thermoelectric studies of Bulk ZnO ». IOP Conference Series : Materials Science and Engineering 1263, no 1 (1 octobre 2022) : 012025. http://dx.doi.org/10.1088/1757-899x/1263/1/012025.
Texte intégralAli, Abdelnabi. « Electronic and magnetic proprieties of NiO surfaces from first-principles ». FES Journal of Engineering Sciences 11, no 1 (18 janvier 2022) : 37–42. http://dx.doi.org/10.52981/fjes.v11i1.1732.
Texte intégralSarmadian, Nasrin, Rolando Saniz, Bart Partoens, Dirk Lamoen, Kalpana Volety, Guido Huyberechts et Johan Paul. « High throughput first-principles calculations of bixbyite oxides for TCO applications ». Phys. Chem. Chem. Phys. 16, no 33 (2014) : 17724–33. http://dx.doi.org/10.1039/c4cp02788d.
Texte intégralXia, Lu, Thomas Tybell et Sverre M. Selbach. « Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles ». Journal of Materials Chemistry C 7, no 16 (2019) : 4870–78. http://dx.doi.org/10.1039/c8tc06608f.
Texte intégralTeng, Tsung-Fan, Santhanamoorthi Nachimuthu, Wei-Hsiu Hung et Jyh-Chiang Jiang. « A first principles study of H2S adsorption and decomposition on a Ge(100) surface ». RSC Advances 5, no 5 (2015) : 3825–32. http://dx.doi.org/10.1039/c4ra08887e.
Texte intégralUsseinov, Abay, Zhanymgul Koishybayeva, Alexander Platonenko, Vladimir Pankratov, Yana Suchikova, Abdirash Akilbekov, Maxim Zdorovets, Juris Purans et Anatoli I. Popov. « Vacancy Defects in Ga2O3 : First-Principles Calculations of Electronic Structure ». Materials 14, no 23 (2 décembre 2021) : 7384. http://dx.doi.org/10.3390/ma14237384.
Texte intégralMuhammad, Rafique, Yong Shuai et He-Ping Tan. « A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN) ». Journal of Materials Chemistry C 5, no 32 (2017) : 8112–27. http://dx.doi.org/10.1039/c7tc02894f.
Texte intégralPulido, Ruth, Nelson Naveas, Raúl J. Martin-Palma, Fernando Agulló-Rueda, Victor R. Ferró, Jacobo Hernández-Montelongo, Gonzalo Recio-Sánchez, Ivan Brito et Miguel Manso-Silván. « Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations ». Materials 15, no 18 (8 septembre 2022) : 6237. http://dx.doi.org/10.3390/ma15186237.
Texte intégralGawai, U. P., U. P. Deshpande et B. N. Dole. « A study on the synthesis, longitudinal optical phonon–plasmon coupling and electronic structure of Al doped ZnS nanorods ». RSC Advances 7, no 20 (2017) : 12382–90. http://dx.doi.org/10.1039/c6ra28180j.
Texte intégralThèses sur le sujet "Density Functional Theory (DFT) - First Principles Calculations"
Cankurtaran, Burak O. « Linear-scaling techniques for first principles calculations of stationary and dynamic systems ». Thesis, Curtin University, 2010. http://hdl.handle.net/20.500.11937/24.
Texte intégralGidby, Marcus. « Defects in ceria ». Thesis, Linköping University, Department of Physics, Chemistry and Biology, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-17576.
Texte intégralThe solid oxide fuel cell (SOFC) technology has been under research since thelate 1950s, and most of the research has been on designs utilizing yttria stabilized zirconia (YSZ) as the electrolyte of choice. However, the SOFC technology has the major drawback of requiring high operation temperatures (up to 1000 degrees Celcius), so research of alternative materials have come into interest that would possibly require a lower working temperature without any significant loss of conductivity.One such material of interest for the electrolyte is compounds of ceriumdioxide (ceria). Ceria is well known for its ability to release oxygen by formingoxygen vacancies under oxygen-poor conditions, which increases its oxygen ionconductivity, and works at a lower temperature than the YSZ compounds whenproperly doped. Conversely, ceria is also able to absorb oxygen under oxygen-rich conditions, and those two abilities make it a very good material to use in catalytic converters for reduction of carbon monoxide and nitrogen oxide emission. The ability for the oxygen ions to easily relocate inbetween the different lattice sites is likely the key property of oxygen ion transportation in ceria. Also, in oxygen-rich conditions, the absorbed oxygen atom is assumed to join the structure at either the roomy octrahedral sites, or the vacant tetrahedral sites. Following that, the oxygen atom may relocate to other vacant locations, given it can overcome a possible potential barrier.
This thesis studies how those interstitial oxygen vacancies (defects) affect theenergy profile of ceria-based supercells by first principles calculations. The system is modeled within the density functional theory (DFT) with aid of (extended) local density approximation (LDA+U) using the software VASP. Furthermore, it is studied how those vacancies affect neighbouring oxygen atoms, and wether or not it is energetically benificial for the neighbouring atoms to readjust their positions closer or further away from the vacancy. The purpose of this thesis is to analyze wether or not it is theoretically possible that interstitial oxygen vacancies may cause neighbouring oxygen atoms to naturally relocate to the octahedral site in ceria, and how this affects the overall energy profile of the material.
Youssef, Srour Juliana. « Structure électronique et compétition de phases dans les semi-conducteurs Cu-(In,Ga)-Se, Ga-Se et In-Se : calculs premiers principes basés sur divers potentiels d'échange-corrélation ». Thesis, Université de Lorraine, 2016. http://www.theses.fr/2016LORR0238/document.
Texte intégralIn order to optimally use new semiconductor materials in electronics or optics, one needs to understand their “electronic structure”, that is, the mutual placement of the electron energy levels concerned by the processes of absorption / emission of a photon. The electronic properties, which depend on the material’s chemical composition and crystal structure, may be assessed by theory via solving quantum-mechanical equations on a computer. The present work deals with theory simulations of electronic structure done for several binary semiconductors consisting of indium (or gallium) and selenium, moreover for their “derivatives” containing copper. As a result, the relative stability of crystallographic phases of some Ga-Se and In-Se compounds has been assessed, explaining the known trends and making predictions. The results are expected to be useful for current works in photovoltaics. The numerical simulations have been performed within the density functional theory (DFT), aimed at the equilibrium crystal structures and electronic characteristics of several binary or (pseudo)ternary semiconductors based on Cu, In, Ga and Se. The compounds under study share similar short-range order features (tetrahedral environment of both cations and anions), differently assembled on a long-range scale. The binary compounds (Ga/In)Se, (Ga/In)2Se3 mark important end points at the phase diagrams of the (Cu,In,Se) and (Cu,Ga,Se) systems that cover a number of phases relevant, e.g., for applications in photovoltaics. The work comprises two chapters of introduction and three outlining novel results
Villanova, John William. « Examining Topological Insulators and Topological Semimetals Using First Principles Calculations ». Diss., Virginia Tech, 2018. http://hdl.handle.net/10919/82959.
Texte intégralPh. D.
Nicholson, Kelly Marie. « First principles calculations of thermodynamics of high temperature metal hydrides for NGNP applications ». Diss., Georgia Institute of Technology, 2014. http://hdl.handle.net/1853/54027.
Texte intégralCheng, Lei. « FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY STUDIES OF REACTIVITIES OF HETEROGENEOUS CATALYSTS DETERMINED BY STRUCTURE AND SUBSTRATE ». OpenSIUC, 2009. https://opensiuc.lib.siu.edu/dissertations/99.
Texte intégralLynch, Charlotte Isabella. « First-principles calculations of NMR parameters for materials applications ». Thesis, University of Oxford, 2017. https://ora.ox.ac.uk/objects/uuid:f44b9122-1826-410e-990d-a88dc3bb1432.
Texte intégralUllah, Habib. « First-principles density functional theory study of novel materials for solar energy conversion and environment applications ». Thesis, University of Exeter, 2018. http://hdl.handle.net/10871/32949.
Texte intégralCousland, Geoffrey. « Investigation of material properties of yttria-stabilised zirconia using experimental techniques and first-principles calculations ». Thesis, The University of Sydney, 2014. http://hdl.handle.net/2123/12136.
Texte intégralZheng, Lixin. « Properties of Liquid Water and Solvated Ions Based on First Principles Calculations ». Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/527565.
Texte intégralPh.D.
Water is of essential importance for life on earth, yet the physics concerning its various anomalous properties has not been fully illuminated. This thesis is dedicated to the understanding of liquid water from aspects of microscopic structures, dynamics, electronic structures, X-ray absorption spectra, and proton transfer mechanism. This thesis use the computational simulation techniques including density functional theory (DFT), ab initio molecular dynamics (AIMD), and theoretical models for X-ray absorption spectra (XAS) to investigate the dynamics and electronic structures of liquid water system. The topics investigated in this thesis include a comprehensive evaluation on the simulation of liquid water using the newly developed SCAN meta-GGA functional, a systematic modeling of the liquid-water XAS using advanced ab initio approaches, and an explanation for a long-puzzling question that why hydronium diffuses faster than hydroxide in liquid water. Overall, significant contributions have been made to the understanding of liquid water and ionic solutions in the microscopic level through the aid of ab initio computational modeling.
Temple University--Theses
Livres sur le sujet "Density Functional Theory (DFT) - First Principles Calculations"
Eriksson, Olle, Anders Bergman, Lars Bergqvist et Johan Hellsvik. Density Functional Theory. Oxford University Press, 2017. http://dx.doi.org/10.1093/oso/9780198788669.003.0001.
Texte intégralChapitres de livres sur le sujet "Density Functional Theory (DFT) - First Principles Calculations"
Sharma, Ramesh, Jisha Annie Abraham, Jagadish Chandra Mahato, Sajad Ahmed Dar et Vipul Srivastava. « Ferromagnetism in Mn and Fe Doped LuN : A Potential Candidate for Spintronic Application ». Dans Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.99774.
Texte intégralLiu, S., I. Grinberg et A. M. Rappe. « Multiscale Simulations of Domains in Ferroelectrics ». Dans Domain Walls, 311–39. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198862499.003.0014.
Texte intégral« Density functional theory (DFT) calculations for Raman spectroscopy ». Dans Principles of Surface-Enhanced Raman Spectroscopy, 465–90. Elsevier, 2009. http://dx.doi.org/10.1016/b978-0-444-52779-0.00015-5.
Texte intégralWesolowski, Tomasz Adam, et Jacques Weber. « Applications of Density Functional Theory to Biological Systems ». Dans Molecular Orbital Calculations for Biological Systems. Oxford University Press, 1998. http://dx.doi.org/10.1093/oso/9780195098730.003.0009.
Texte intégralSurendra Babu, Numbury. « Applications of Current Density Functional Theory (DFT) Methods in Polymer Solar Cells ». Dans Density Functional Theory - Recent Advances, New Perspectives and Applications [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.100136.
Texte intégralMoriarty, John A. « Fundamental Principles in Metals Physics ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 35–90. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0002.
Texte intégralZaier, Rania, et Sahbi Ayachi. « Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications ». Dans Density Functional Theory - Recent Advances, New Perspectives and Applications. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.98590.
Texte intégralÍñiguez, J. « First-Principles Studies of Structural Domain Walls ». Dans Domain Walls, 36–75. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198862499.003.0003.
Texte intégralZurek, Eva, et Jochen Autschbach. « Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubes ». Dans Computational Nanoscience, 279–306. The Royal Society of Chemistry, 2011. http://dx.doi.org/10.1039/bk9781849731331-00279.
Texte intégralMoriarty, John A. « Introduction ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 1–34. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0001.
Texte intégralActes de conférences sur le sujet "Density Functional Theory (DFT) - First Principles Calculations"
Mohlala, Lesego M., Rigardt A. M. Coetzee, Tien-Chien Jen et Peter A. Olubambi. « A First Principle Study on the Adhesion and Stability of Al203 (0001)/Pt (111) Film Interface ». Dans ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-10693.
Texte intégralSisto, A., X. Ruan, T. S. Fisher et J. B. Neaton. « Predicting the Properties of Nanostructured Metamaterials : Vertically Aligned Single-Walled Carbon Nanotube Arrays ». Dans ASME 2011 International Mechanical Engineering Congress and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/imece2011-64011.
Texte intégralBalueva, Alla V., Ilia N. Dashevskiy, Patricia Todebush, Chasen Campbell et Eduardo Valdez. « First-Principle Calculations of the Binding Energy of the Coating Components of New Generation Dental Implants ». Dans ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-10059.
Texte intégralTao, Yi, Chenhan Liu, Juekuan Yang, Kedong Bi, Weiyu Chen et Yunfei Chen. « First Principles Study of Thermal Conductance Across Cu/Graphene/Cu Nanocomposition and the Effect of Hydrogenation ». Dans ASME 2016 5th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/mnhmt2016-6318.
Texte intégralXing, Baihui, Jing Wang, Haotian Wei, Juan Shang, Zhengli Hua, Chaohua Gu et Jinyang Zheng. « Difference of Hydrogen Diffusion Regularity Between Interstice-Doped and Substitution-Doped Formed by Steel Carburizing ». Dans ASME 2022 Pressure Vessels & Piping Conference. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/pvp2022-84462.
Texte intégralBielawski, Mariusz, et Kuiying Chen. « Computational Evaluation of Adhesion and Mechanical Properties of Nanolayered Erosion-Resistant Coatings for Gas Turbines ». Dans ASME Turbo Expo 2010 : Power for Land, Sea, and Air. ASMEDC, 2010. http://dx.doi.org/10.1115/gt2010-22368.
Texte intégralKudo, Takuya, Qinqiang Zhang, Ken Suzuki et Hideo Miura. « First Principle Analysis of the Effect of Strain on Electronic Transport Properties of Dumbbell-Shape Graphene Nanoribbons ». Dans ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11107.
Texte intégralSuzuki, Ken, Qinqiang Zhang et Xiangyu Qiao. « Effect of Tensile Strain on Electron Transport Properties of Dumbbell-Shape Graphene Nanoribbons With Metallic-Semiconducting Interfaces ». Dans ASME 2021 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/imece2021-70930.
Texte intégralPayne, M. C. « The role of first principles calculations in materials modelling ». Dans Density functional theory and its application to materials. AIP, 2001. http://dx.doi.org/10.1063/1.1390180.
Texte intégralKitawaki, Yohei, et Hiroshi Yamagami. « First-Principles Calculations of Orbital Polarization in Relativistic Density Functional Theory ». Dans Proceedings of the 29th International Conference on Low Temperature Physics (LT29). Journal of the Physical Society of Japan, 2023. http://dx.doi.org/10.7566/jpscp.38.011170.
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