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• W2046807995 abstract "Ab initio phonon calculations on CdS are performed to probe the high pressure structural behaviors. We predicted an unstable transverse acoustic (TA) mode for NaCl-CdS (B1) and a phase transition of B1→Pmmn driven by this soft mode is thus identified, excluding probable high pressure Cmcm phase. Furthermore, a softening TA phonon mode at the zone boundary M point of CsCl-CdS (B2) is predicted, which results in the phase transition from Pmmn to tetrahedral P4/nmm (B10). Enthalpy calculation reveals that Pmmn phase becomes energetically more favorable than the B1 phase over 51.2 GPa, and B10 phase is stable in a pressure range of 80.3–85.5 GPa, above which B10 phase will decompose into Cd and S." @default.
• W2046807995 created "2016-06-24" @default.
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• W2046807995 date "2011-11-01" @default.
• W2046807995 modified "2023-09-27" @default.
• W2046807995 title "High pressure polymorph of CdS predicted by first principles" @default.
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• W2046807995 doi "https://doi.org/10.1016/j.physb.2011.07.044" @default.
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