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Impact of Metal ns2 Lone Pair on Luminescence Efficiency in Low-Dimensional Halide Perovskites
Hongliang Shi, Dan Han, Shiyou Chen +1
Based on first-principles calculations, we show that chemically active metal ns2 lone pairs play an important role in exciton relaxation and dissociation in low-dimensional halide…
Scintillation Properties and Electronic Structure of Intrinsic and Extrinsic Mixed Elpasolites Cs2NaRBr3I3 (R = La, Y)
Hua Wei, Mao-Hua Du, Luis Stand +4
Scintillators attract wide research interest for their distinct applications in radiation detection. Elpasolite halides are among the most promising scintillators due to their high…
Ba_{2}TeO as an optoelectronic material: First-principles study
Jifeng Sun, Hongliang Shi, Mao-Hua Du +2
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an opt…
Connecting thermoelectric performance and topological-insulator behavior: BiTe and BiTeSe from first principles
Hongliang Shi, David Parker, Mao-Hua Du +1
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topol…
Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
Hongliang Shi, Hui Pan, Yong-Wei Zhang +1
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS are investigated using more accurate many body perturbation \emph{GW} theory and maximall…
Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations
Yong Lu, Bao-Tian Wang, Rong-Wu Li +2
A systematic first-principle study is performed to calculate the lattice parameters, electronic structure, and thermodynamic properties of UN using the local-density approximation…
Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: first-principles calculations
Hongliang Shi, Ping Zhang, Shu-Shen Li +1
The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic c…
Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first principles
Bao-Tian Wang, Ping Zhang, Hongzhou Song +3
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH and ThH) based on the d…
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…
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 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…