Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals

Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals

Geometrical parameters (coordinates and angles) of CeO2 crystal lattice by molecular dynamics method are calculated. Calculated parameters of crystal lattice are applied for definition the energy band structure via Hartree-Fock method in an approximation to CO LCAO (crystal orbitals as linear combin...

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Main Authors: Obkhodsky Artem, Popov Alexander, Zolotarev Alexey, Kuznetsov Sergey, Sachkov Victor
Format: Article
Language:English
Published: EDP Sciences 2017-01-01
Series:MATEC Web of Conferences
Online Access:https://doi.org/10.1051/matecconf/20179600006
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spelling doaj-836a61bbf03047a2b31b30061f5acb602021-03-02T05:24:55ZengEDP SciencesMATEC Web of Conferences2261-236X2017-01-01960000610.1051/matecconf/20179600006matecconf_ree2017_00006Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth MetalsObkhodsky Artem0Popov Alexander1Zolotarev Alexey2Kuznetsov Sergey3Sachkov Victor4Institute of Physics and Technology, Tomsk Polytechnic UniversityInstitute of Physics and Technology, Tomsk Polytechnic UniversityLLC “Depos”LLC “Depos”National Research Tomsk State UniversityGeometrical parameters (coordinates and angles) of CeO2 crystal lattice by molecular dynamics method are calculated. Calculated parameters of crystal lattice are applied for definition the energy band structure via Hartree-Fock method in an approximation to CO LCAO (crystal orbitals as linear combination of atomic orbitals) and using the model of cyclic cluster. Calculated minimum energy band p-d is within the value range of experimental data. Valence band maximum is 4.2 while minimum energy band p-d width is 2.8 eV Quantum-chemical calculations are accelerated by Schwarz inequality and direct inversion method in iterative subspace. The obtained mathematical model is implemented into software package for calculating material properties.https://doi.org/10.1051/matecconf/20179600006
collection DOAJ
language English
format Article
sources DOAJ
author Obkhodsky Artem
Popov Alexander
Zolotarev Alexey
Kuznetsov Sergey
Sachkov Victor
spellingShingle Obkhodsky Artem
Popov Alexander
Zolotarev Alexey
Kuznetsov Sergey
Sachkov Victor
Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
MATEC Web of Conferences
author_facet Obkhodsky Artem
Popov Alexander
Zolotarev Alexey
Kuznetsov Sergey
Sachkov Victor
author_sort Obkhodsky Artem
title Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
title_short Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
title_full Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
title_fullStr Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
title_full_unstemmed Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
title_sort numerical research of materials crystal lattice parameters based on rare-earth metals
publisher EDP Sciences
series MATEC Web of Conferences
issn 2261-236X
publishDate 2017-01-01
description Geometrical parameters (coordinates and angles) of CeO2 crystal lattice by molecular dynamics method are calculated. Calculated parameters of crystal lattice are applied for definition the energy band structure via Hartree-Fock method in an approximation to CO LCAO (crystal orbitals as linear combination of atomic orbitals) and using the model of cyclic cluster. Calculated minimum energy band p-d is within the value range of experimental data. Valence band maximum is 4.2 while minimum energy band p-d width is 2.8 eV Quantum-chemical calculations are accelerated by Schwarz inequality and direct inversion method in iterative subspace. The obtained mathematical model is implemented into software package for calculating material properties.
url https://doi.org/10.1051/matecconf/20179600006
work_keys_str_mv AT obkhodskyartem numericalresearchofmaterialscrystallatticeparametersbasedonrareearthmetals
AT popovalexander numericalresearchofmaterialscrystallatticeparametersbasedonrareearthmetals
AT zolotarevalexey numericalresearchofmaterialscrystallatticeparametersbasedonrareearthmetals
AT kuznetsovsergey numericalresearchofmaterialscrystallatticeparametersbasedonrareearthmetals
AT sachkovvictor numericalresearchofmaterialscrystallatticeparametersbasedonrareearthmetals
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