124 citations · 256 across the 5 of their papers we have counts for
5 papers
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…
Charge spill-out and work function of few-layer graphene on SiC(0001)
O. Renault, A. M. Pascon, H. Rotella +7
We report on the charge spill-out and work function of epitaxial few-layer graphene on 6H-SiC(0001). Experiments from high-resolution, energy-filtered X-ray photoelectron emission…
Improved self-energy correction method for accurate and efficient band structure calculation
Kan-Hao Xue, Jun-Hui Yuan, Leonardo R. C. Fonseca +1
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard…
Explaining the apparent arbitrariness of the LDA-1/2 self-energy correction method applied to purely covalent systems
Kan-Hao Xue, Leonardo R. C. Fonseca, Xiang-Shui Miao
The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy a…
Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles
Kan-Hao Xue, Philippe Blaise, Leonardo R. C. Fonseca +1
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, s…