4 papers
The occupation dependent DFT-1/2 method
Shengxin Yang, Jiangzhen Shi, Kan-Hao Xue +2
There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local…
Acceleration of shell DFT-1/2 in high-throughput calculations via cutoff radii prediction
Shanzhong Xie, Kan-Hao Xue, Zijian Zhou +1
Shell DFT-1/2 is a fast band gap rectification method that is versatile for semiconductor supercell and superlattice calculations, which involves two cutoff radii that have to be o…
High-efficiency computational methodologies for electronic properties and structural characterization of Ge-Sb-Te based phase change materials
Shanzhong Xie, Kan-Hao Xue, Shaojie Yuan +5
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method…
On the material genome of wurtzite ferroelectrics
Zijian Zhou, Kan-Hao Xue, Jinhai Huang +5
As the dielectric film thickness shrinks to ~10 nm, some traditional wurtzite piezoelectric materials demonstrate ferroelectricity through element doping. Among them, Sc doped AlN…