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cond-mat.mtrl-sci2026
Ab initio quasi-harmonic thermoelasticity, piezoelectricity, and thermoelectricity of polar solids at finite temperature and pressure: Application to wurtzite ZnO
Xuejun Gong, Andrea Dal Corso
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees…
cond-mat.mtrl-sci2026★ 1 cited
Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
Balaram Thakur, Xuejun Gong, Andrea Dal Corso
The ab-initio thermodynamic properties of simple cubic polonium (α-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and elect…