Optical properties of UO2 and PuO2 (2009)
Shi, Hongliang, Chu, Mingfu, Zhang, Ping
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation...
First-principles LDA+U and GGA+U study of neptunium dioxide (2009)
Wang, Baotian, Shi, Hongliang, Li, Weidong, Zhang, Ping
We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density...
First-principles study of $\alpha$-Pu2O3 (2009)
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$...
First-principles study of ground state properties and high pressure behavior of ThO2 (2009)
Wang, Baotian, Shi, Hongliang, Li, Weidong, Zhang, Ping
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles...
Mechanical and chemical bonding properties of ground state BeH$_2$ (2009)
Wang, Bao-Tian, Zhang, Ping, Shi, Hongliang, Sun, Bo, Li, Weidong
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our...
First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires (2009)
The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general...