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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Bibliographic Details
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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