The pressure influence on structural parameters and elastic properties of rock-salt CaX (X=S, Se and Te) materials
The structural parameters and elastic properties of rock-salt CaX (X = S, Se and Te) materials are explored employing the CASTEP code established on the density functional theory (DFT). The energy of exchange-correlation is calculated using the generalized gradient approximation (GGA). The conventio...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423000774 |