Full optimization of quasiharmonic free energy with an anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
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DOI: 10.1103/physrevb.107.134119
Abstract: We present a theory and a calculation scheme of structural optimization at finite temperatures within the quasiharmonic approximation (QHA). The theory is based on an efficient scheme of updating the interatomic force constants with the… read more here.
Keywords: pyroelectricity wurtzite; wurtzite gan; thermal expansion; gan zno ... See more keywords