3 papers
cond-mat.mtrl-sci2026
An Efficient Method for Gibbs Free Energy Evaluation under Volume Compression
Zhiyuan Gao, Yong Yang, Yoshiyuki Kawazoe
Accurate evaluation of Gibbs free energies is essential for constructing pressure-temperature phase diagrams. Conventional methods based on the quasi-harmonic approximation (QHA) r…
cond-mat.mtrl-sci2026
Ab initio Phase Diagram of Ta2O5
Yan Gong, Huimin Tang, Yong Yang +1
Tantalum pentoxide (Ta2O5) is a polymorphic wide-bandgap semiconductor with outstanding dielectric properties and widespread use in optical and electronic technologies. Its rich st…
cond-mat.mtrl-sci2025
Possible Orthorhombic Phase of TaO under High Pressures
Yan Gong, HuiMin Tang, Yong Yang +1
A potential orthorhombic phase of TaO, designated as Y-TaO, is predicted under high-pressure conditions through density functional theory (DFT) calculations combine…