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

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

Bibliographic Details
Parent link:	MATEC Web of Conferences Vol. 96 : Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering (REE-2016).— 2017.— [00006, 5 p.]
Corporate Author:	Национальный исследовательский Томский политехнический университет (ТПУ) Физико-технический институт (ФТИ) Кафедра электроники и автоматики физических установок (№ 24) (ЭАФУ)
Other Authors:	Obkhodskiy A. V. Artem Viktorovich, Popov A. S. Aleksandr Sergeevich, Zolotarev A. A. Alexey Andreevich, Kuznetsov S. G. Sergey Gennadjevich, Sachkov V. I. Victor Ivanovich
Summary:	Title screen 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.
Published:	2017
Subjects:	электронный ресурс труды учёных ТПУ кристаллическая решетка материалы редкоземельные металлы численное исследование
Online Access:	https://doi.org/10.1051/matecconf/20179600006
Format:	Electronic Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=655245

Internet

https://doi.org/10.1051/matecconf/20179600006