MATEC Web Conf.
Volume 96, 2017III International Symposium “Fundamental Aspects of Rare-Earth Elements Exploration, Mining and Separation and Modern Materials Engineering” (REE-2016)
|Number of page(s)||5|
|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: firstname.lastname@example.org
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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