Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride
Based on density functional theory(DFT), using virtual crystal approximation and generalized gradient approximation(GGA)with pseudopotential method, the lattices and energies for five crystallines of vanadium hydrides are optimized and calculated. The phonon densities of states are calculated based...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2021-01-01
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| Series: | E3S Web of Conferences |
| Online Access: | https://www.e3s-conferences.org/articles/e3sconf/pdf/2021/28/e3sconf_pgsge2021_03039.pdf |