Lattice parameter and energy band gap of cubic AlxGayIn1−x−yN quaternary alloys
作者： M. Marques , L. K. Teles , L. M. R. Scolfaro , J. R. Leite , J. Furthmüller
DOI: 10.1063/1.1597986
关键词: Materials science 、 Band gap 、 Wide-bandgap semiconductor 、 Lattice constant 、 Alloy 、 Range (particle radiation) 、 Condensed matter physics 、 Phase (matter) 、 Wurtzite crystal structure 、 Ab initio quantum chemistry methods
摘要: First-principles total energy calculations, combined with a generalized quasichemical approach to disorder and compositional effects, are used obtain the lattice parameter band gap of cubic AlxGayIn1−x−yN quaternary alloys. It is found that a(x,y) fulfills Vegard’s-like law; is, it shows linear dependence on alloy contents x y. The range compositions for which lattice-matched GaN obtained. Eg(x,y) deviates from planar behavior displaying two-dimensional bowing in x–y plane. Analytical expressions fit calculated surfaces derived order provide ready access entire compositions. results compared data wurtzite phase
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