Consistent structural properties for AlN, GaN, and InN.
作者： A. F. Wright , J. S. Nelson
关键词: Crystal structure 、 Nitride 、 Materials science 、 Indium 、 Valence (chemistry) 、 Electronic band structure 、 Condensed matter physics 、 Pseudopotential 、 Wurtzite crystal structure 、 Electronic structure
摘要: The plane-wave pseudopotential method is used to calculate structural properties for wurtzite and zinc-blende AlN InN using large basis sets treating the indium 4[ital d] electrons as valence. These calculations, together with corresponding ones GaN [A. F. Wright J. S. Nelson, Phys. Rev. B 50, 2159 (1994)], yield a consistent set of well-converged AlN, GaN, InN. In particular, measured lattice mismatch among these compounds---essential an accurate description alloy properties---is well reproduced.
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