Relative Stability of Calcium Chalcogenides from Ab initio Theory |
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| Authors: | P. Rodríguez-Hernández S. Radescu A. Muñoz |
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| Affiliation: | 1. Departamento de Física Fundamental II , Universidad de La Laguna , La Laguna, Tenerife , E38205 , Spain;2. Departamento de Física Fundamental II , Universidad de La Laguna , La Laguna, Tenerife , E38205 , Spain Phone: 34 922318275 Fax: 34 922318275 E-mail: amunoz@ull.es |
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| Abstract: | The equations of state and phase stability of calcium chalcogenides, CaS, CaSe and CaTe are investigated via first principles theoretical calculations. We report results of the structural properties of these compounds in the B1(NaCl) and the B2(CsCl) phases, the theoretical transition pressure and the volumes compression ratio. For CaTe we investigate the possible existence of an intermediate phase between the B1 and the B2 structure. |
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| Keywords: | Calcium Chalcogenides Equations Of State Ab Initio Calculations Structural Properties |
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