82 citations · 129 across the 7 of their papers we have counts for
14 papers
The hidden competing phase revealed by first-principles calculations of phonon instability in the nearly optimally doped cuprate LaSrCuO
Chi-Cheng Lee, Ji-Yao Chiu, Yukiko Yamada-Takamura +1
The representative cuprate, LaMCuO, with M = Sr and is studied via first-principles calculations in the high-temperature tetragonal (HTT), low-temperature…
Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
Yung-Ting Lee, Chi-Cheng Lee, Masahiro Fukuda +1
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optic…
Emergence of Nearly Flat Bands through an Embedded Kagome Lattice in an Epitaxial Two-dimensional Ge Layer on ZrB2(0001)
Antoine Fleurence, Chi-Cheng Lee, Rainer Friedlein +8
Ge atoms segregating on zirconium diboride thin films grown on Ge(111) were found to crystallize into a two-dimensional bitriangular structure which was recently predicted to be a…
Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO, monolayer CrI, and twisted bilayer graphene
Chi-Cheng Lee, Chin-En Hsu, Hung-Chung Hsueh
First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supe…
Hidden mechanism for embedding the flat bands of Lieb, kagome, and checkerboard lattices in other structures
Chi-Cheng Lee, Antoine Fleurence, Yukiko Yamada-Takamura +1
The interplay of hopping parameters that can give rise to flat bands in consequence of quantum interference in electronic, photonic, and other interesting materials has become an e…
Tight-binding calculations of optical matrix elements for conductivity using non-orthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe
Chi-Cheng Lee, Yung-Ting Lee, Masahiro Fukuda +1
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atom…