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High Pressure Stability in III–V and II‐VI Binary Compounds and the Cmcm Phase A Theoretical Study
Author(s) -
Mujica A.,
Needs R. J.,
Muñoz A.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221980160
Subject(s) - orthorhombic crystal system , distortion (music) , binary number , phase (matter) , materials science , ab initio , diffraction , crystallography , condensed matter physics , thermodynamics , chemistry , physics , mathematics , quantum mechanics , crystal structure , amplifier , arithmetic , optoelectronics , cmos
We present the results of a theoretical study based on the density functional theory of the structural stability of several III‐V and II‐VI binary compounds (GaAs, Gap, InAs, InP, ZnSe, and ZnTe, among others). The recent developments in X‐ray diffraction techniques have led to the identification of several new phases and to a major change in the accepted trends for these families of compounds. A remarkable feature of the emerging new picture is the existence of an orthorhombic phase which is stable in many of the binary compounds studied so far, a distortion of the rocksalt structure which has been named Cmcm after its space group. Our theoretical study focuses on this novel and rather general phase. We have investigated the instability of the rocksalt cell with respect to the distortion leading to Cmcm. The results of our ab initio study are in line with recent experimental studies of these compounds.