907 citations · 1.6k across the 16 of their papers we have counts for
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Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study
Hongliang Shi, Yifeng Duan
Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and \emph{p}-type dopi…
Optical properties of UO2 and PuO2
Hongliang Shi, Mingfu Chu, Ping Zhang
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 appro…
First-principles LDA+U and GGA+U study of neptunium dioxide
Baotian Wang, Hongliang Shi, Weidong Li +1
We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO. The local de…
First-principles study of -Pu2O3
Hongliang Shi, Ping Zhang
We systematically investigate the electronic structure, magnetic order, and valence states of -PuO (\emph{C}-type) by using first-principles calculations. -Pu$_{2…
First-principles study of ground state properties and high pressure behavior of ThO2
Baotian Wang, Hongliang Shi, Weidong Li +1
The mechanical properties, electronic structure and phonon dispersion of ground state ThO as well as the structure behavior up to 240 GPa are studied by using first-principle…
Mechanical and chemical bonding properties of ground state BeH
Bao-Tian Wang, Ping Zhang, Hongliang Shi +2
The crystal structure, mechanical properties and electronic structure of ground state BeH are calculated employing the first-principles methods based on the density functiona…