Electronic structure of ZnTe and CdTe under pressure.

Christensen N.E., Christensen O.B.

Self-consistent relativistic linear muffin-tin orbital calculations of the band structures are used in conjunction with the local-density approximation to derive equilibrium volumes, bulk moduli, and volume dependences of the energy gaps for ZnTe and CdTe. In addition, the pressure-induced structural phase transition from the zinc-blende (B3) to the NaCl (B1) structure is examined. By means of a 'frozen potential' method, it is demonstrated that the transition occurs when the electrostatic energy of the NaCl structure is so much larger in magnitude than that of B3 that it can no longer be compensated for by the covalent energy which favors the B3 structure.

Physical Review B, 33 4739-46, 1986.

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