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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2017-01-01
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| Series: | MATEC Web of Conferences |
| Online Access: | https://doi.org/10.1051/matecconf/20179600006 |