6 papers
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…
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…
An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
Xuejun Gong, Andrea Dal Corso
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of…
High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
Xuejun Gong, Andrea Dal Corso
We present a systematic ab initio study of the thermoelastic properties of hcp osmium as functions of temperature and pressure within the quasi-harmonic approximation (QHA). The pr…
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
Balaram Thakur, Xuejun Gong, Andrea Dal Corso
This study investigates the thermodynamic properties of face-centered cubic lead (fcc-Pb) using ab-initio methods within the quasi-harmonic approximation (QHA), examining the influ…
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…