Issue |
MATEC Web Conf.
Volume 96, 2017
III International Symposium “Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering” (REE-2016)
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Article Number | 00006 | |
Number of page(s) | 5 | |
DOI | https://doi.org/10.1051/matecconf/20179600006 | |
Published online | 19 January 2017 |
Numerical Research of Materials Crystal Lattice Parameters Based on Rare-Earth Metals
1 Institute of Physics and Technology, Tomsk Polytechnic University, Tomsk, Russian Federation
2 LLC “Depos”, Tomsk, Russian Federation
3 National Research Tomsk State University, Tomsk, Russian Federation
* Corresponding author: art707@tpu.ru
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.
© The Authors, published by EDP Sciences, 2017
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