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20202025
most citedFull optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO

35 citations · 131 across the 8 of their papers we have counts for

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cond-mat.mtrl-sci2023★ 35 cited

Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO

Ryota Masuki, Takuya Nomoto, Ryotaro Arita +1

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 sch…