32 citations · 89 across the 4 of their papers we have counts for
4 papers
Orbital localization error of density functional theory in shear properties of vanadium and niobium
Y. X. Wang, Hua Y. Geng, Q. Wu +1
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correla…
First-principles investigation of elastic anomalies in niobium at high pressure and temperature
Yi X. Wang, Hua Y. Geng, Q. Wu +2
Niobium does not show any structure transition up to very high pressures. Nonetheless, by using density functional theory, we demonstrate in this work that it exhibits striking sof…
Stability of rhombohedral phases in vanadium at high-pressure and high-temperature: first-principles investigations
Yi X. Wang, Q. Wu, Xiang R. Chen +1
The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is rev…
Compression and phase diagram of lithium hydrides at elevated pressures and temperatures by first-principles calculations
Yang M. Chen, Xiang R. Chen, Qiang Wu +4
High pressure and high temperature properties of AB (A = Li, Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H su…