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First‐principles study on elastic properties and phase stability of III–V compounds
Author(s) -
Wang S. Q.,
Ye H. Q.
Publication year - 2003
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.200301861
Subject(s) - wurtzite crystal structure , pseudopotential , anisotropy , condensed matter physics , materials science , phase (matter) , relaxation (psychology) , thermodynamics , boron , stability (learning theory) , structural stability , crystallography , chemistry , physics , hexagonal crystal system , optics , organic chemistry , structural engineering , engineering , machine learning , computer science , psychology , social psychology
Abstract The results of first‐principles plane‐wave pseudopotential calculations of the elastic constants for a total of 25 III–V binary phases of both zincblende and wurtzite poly‐types are presented. In addition, the study shows that the relaxation of internal parameters is extremely important to the accuracy of the results. A larger anisotropy factor favors the wurtzite structure while the zincblende structure is preferred for lower anisotropy factors. The boron phases have quite different behavior in both their elastic and structural properties from the other III–V compounds. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)