23 citations · 49 across the 6 of their papers we have counts for
6 papers
Effect of strain on charge density wave order in α-U
Liuhua Xie, Hongkuan Yuan, Ruizhi Qiu
The effect of strain on charge density wave (CDW) order in -U is investigated within the framework of relativistic density-functional theory. The energetical stability of -U…
Site selective 5 electronic correlations in -uranium
Ruizhi Qiu, Liuhua Xie, Li Huang
We studied the electronic structure of -uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard- correcti…
Effective Coulomb interaction in actinides from linear response approach
Ruizhi Qiu, Bingyun Ao, Li Huang
The effective on-site Coulomb interaction (Hubbard ) between 5 electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using…
Orbital-Free Density-Functional Theory Simulations of Displacement Cascade in Aluminum
Ruizhi Qiu
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. T…
Energetics of point defects in aluminum via orbital-free density functional theory
Ruizhi Qiu, Haiyan Lu, Bingyun Ao +3
The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approxi…
Density-functional study of plutonium monoxide monohydride
Ruizhi Qiu, Haiyan Lu, Bingyun Ao +2
The structural, electronic, mechanical, optical, thermodynamic properties of plutonium monoxide monohydride (PuOH) are studied by density-functional calculations within the framewo…