Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals / A. V. Obkhodskiy [et al.]
Уровень набора: (RuTPU)RU\TPU\network\4526, MATEC Web of ConferencesЯзык: английский.Резюме или реферат: 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..Примечания о наличии в документе библиографии/указателя: [References: 28 tit.].Тематика: электронный ресурс | труды учёных ТПУ | кристаллическая решетка | материалы | редкоземельные металлы | численное исследование Ресурсы он-лайн:Щелкните здесь для доступа в онлайнTitle screen
[References: 28 tit.]
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.
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