930 citations · 996 across the 13 of their papers we have counts for
8 papers · 1 filter
Fast and stable tight-binding framework for nonlocal kinetic energy density functional reconstruction in orbital-free density functional calculations
Yongshuo Chen, Cheng Ma, Boning Cui +5
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory…
Highly spin-polarized carriers and strong ferromagnetism in doped perovskite antiferromagnetic semiconductors
Hong Jian Zhao, Longju Yu, Yanchao Wang +2
In semiconductor spintronics, the generation of highly spin-polarized carriers and the efficient probe of spin order (due to strong ferromagnetism) -- at or above room temperature…
Nonlocal Pseudopotential Energy Density Functional for Orbital-Free Density Functional Theory
Qiang Xu, Cheng Ma, Wenhui Mi +2
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material…
Sn(II)-containing phosphates as optoelectronic materials
Qiaoling Xu, Yuwei Li, Lijun Zhang +3
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnPO (n=2, 3,…
Prediction of Silicon-Based Layered Structures for Optoelectronic Applications
Wei Luo, Yanming Ma, Xingao Gong +1
A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-l…
Nitrogen backbone oligomers
H. Wang, M. I. Eremets, I. Troyan +3
In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pre…