65 citations · 141 across the 5 of their papers we have counts for
5 papers
Single-particle excitation of core states in epitaxial silicene
Chi-Cheng Lee, Jun Yoshinobu, Kozo Mukai +6
Recent studies of core-level X-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB(0001) were found to be inconsistent with the density of states (DOS) of a planar-…
Core level binding energies in solids from first-principles
Taisuke Ozaki, Chi-Cheng Lee
A general method is presented to calculate absolute binding energies of core levels in metals and insulators, based on a penalty functional and an exact Coulomb cutoff method in a…
Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene
Chi-Cheng Lee, Antoine Fleurence, Rainer Friedlein +2
The origin of the large-scale stripe pattern of epitaxial silicene on the ZrB(0001) surface observed by scanning tunneling microscope experiments is revealed by first-principle…
Band structure of silicene on the zirconium diboride (0001) thin film surface - convergence of experiment and calculations in the one-Si-atom Brillouin zone
Chi-Cheng Lee, Antoine Fleurence, Yukiko Yamada-Takamura +2
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the re…
Numerically exact O() method for large-scale electronic structure calculations
Taisuke Ozaki
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which d…