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High‐Pressure Cinnabar‐Like Phases in III–V Compounds
Author(s) -
Mujica A.,
Muñoz A.,
Radescu S.,
Needs R. J.
Publication year - 1999
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/(sici)1521-3951(199901)211:1<345::aid-pssb345>3.0.co;2-w
Subject(s) - pseudopotential , cinnabar , density functional theory , ab initio , computational chemistry , chemistry , group (periodic table) , electronic structure , stability (learning theory) , local density approximation , thermodynamics , condensed matter physics , materials science , physics , mineralogy , organic chemistry , hematite , machine learning , computer science
Abstract We summarize the results of a pseudopotential study of the high‐pressure stability and electronic structure of the “cinnabar” structure (space group P3 1 21) in several III–V compounds, carried out within the framework of the ab initio density‐functional theory with the local density approximation. Here we particularly focus on the dependence of the total energy of this structure on the internal parameters, and relate the stability of the form of the cinnabar structure observed experimentally in GaAs — and theoretically predicted for other III–V compounds on the basis of our results — to an increase of symmetry (to space group P6 2 22) at a certain special value of the internal parameters. The agreement with the available experimental results for “cinnabar”‐GaAs is very good.