Microscopic partition of pressure and elastic constants in CdTe polymorphs
作者： T. Ouahrani , R. Franco , J.M. Menéndez , M. Marqués , J.M. Recio
DOI: 10.1016/J.JALLCOM.2013.12.153
关键词:
摘要: Abstract Within the framework of density functional theory, first principles calculations were carried out to determine pressure stability ranges zinc-blende (B3), cinnabar (Cinn), rock-salt (B1), orthorhombic (Cmcm), and cesium chloride (B2) phases CdTe. In agreement with experimental observations, we found a B 3 → Cinn 1 Cmcm pressure-induced sequence, predict B2 phase as potential high polymorph. The equations state all these polymorphs components elasticity tensor B3 at zero determined microscopically analyzed in terms atomic contributions. concept local allows for quantifying differences role played by Cd Te regards compressibility CdTe phases, suggests existence general behavior under binary II–VI semiconductors.
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