Theoretical study of CaO, CaS and CaSe via first-principles calculations
ab initio Calculations were performed to study the properties of CaO, CaS and CaSe alkaline earth chalcogenides in the B1 (NaCl) and B2 (CsCl) phases. The calculations were based on the density functional theory (DFT) within generalized gradient approximation (GGA). Results of structural properties...
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| Format: | Article |
| Language: | English |
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Elsevier
2018-09-01
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| Series: | Results in Physics |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379718308428 |