37 citations · 81 across the 7 of their papers we have counts for
8 papers · 1 filter
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…
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…
Phase transitions in typical fluorite-type ferroelectrics
Heng Yu, Kan-Hao Xue, Nan Feng +4
While ferroelectric hafnia () has become a technically important material for microelectronics, the physical origin of its ferroelectricity remains poorly understoo…
Impact of Zr substitution on the electronic structure of ferroelectric hafnia
Jinhai Huang, Ge-Qi Mao, Kan-Hao Xue +4
-based dielectrics are promising for nanoscale ferroelectric applications, and the most favorable material within the family is Zr-substituted hafnia, i.e., $\mathr…
On the self-consistency of DFT-1/2
Hanli Cui, Shengxin Yang, Kan-Hao Xue +2
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was sugg…
Designing wake-up free ferroelectric capacitors based on the superlattice structure
Na Bai, Kan-Hao Xue, Jinhai Huang +8
The wake-up phenomenon widely exists in hafnia-based ferroelectric capacitors, which causes device parameter variation over time. Crystallization at higher temperatures have been r…
Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
Hanli Cui, Shengxin Yang, Jun-Hui Yuan +5
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked t…