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cond-mat.mtrl-sci2026
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 elec…
cond-mat.mtrl-sci2024
High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
Xuejun Gong, Andrea Dal Corso
We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accur…