124 citations · 534 across the 14 of their papers we have counts for
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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…
Hafnia for analog memristor: Influence of stoichiometry and crystalline structure
Li-Heng Li, Kan-Hao Xue, Jun-Hui Yuan +2
The highly non-linear switching behavior of hafnia memristor actually hinders its wide application in neuromorphic computing. Theoretical understanding into its switching mechanism…
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…
: A narrow gap 2D semiconductor with vacancy-induced semiconductor-metal transition
Ping Tang, Jun-Hui Yuan, Ya-Qian Song +3
Searching for novel two-dimensional (2D) materials is highly desired in the field of nanoelectronics. We here propose a new 2D crystal barium tri-arsenide () with…
Ab initio simulation of : A high symmetry ground state phase with application to interface calculation
Jun-Hui Yuan, Kan-Hao Xue, Qi Chen +2
We suggest a tetragonal phase (-phase) as the ground state of at zero temperature, which is a high symmetry version of the triclinic -phase $\ma…