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Phase Separation, Gap Bowing, and Structural Properties of Cubic In x Al1— x N
Author(s) -
Teles L.K.,
Scolfaro L. M. R.,
Furthmüller J.,
Bechstedt F.,
Leite J. R.
Publication year - 2002
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 - 10.1002/1521-3951(200212)234:3<956::aid-pssb956>3.0.co;2-p
Subject(s) - pseudopotential , bowing , spinodal decomposition , phase diagram , materials science , bond length , band gap , condensed matter physics , plane wave , phase (matter) , cluster (spacecraft) , thermodynamics , miscibility , alloy , crystallography , crystal structure , chemistry , physics , optics , quantum mechanics , metallurgy , philosophy , theology , programming language , computer science , composite material , polymer
We present first‐principles calculations of thermodynamic, structural, and electronic properties of cubic In x Al 1— x N alloys. They are based on the generalized quasi‐chemical approach to disorder and composition effects and a pseudopotential plane‐wave approximation for the total energy. The cluster treatment is generalized to study the influence of biaxial strain. We obtained the phase diagram T versus x of the alloys. The interplay of miscibility gap and strain influence is analysed. We predict bond lengths in the alloy. We found that gap fluctuations are very important, and provide an explanation for the discrepancies found in experimental values for the bowing parameter.