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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…
Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs
N Sirica, P. P. Orth, M. S. Scheurer +23
Symmetry plays a central role in conventional and topological phases of matter, making the ability to optically drive symmetry change a critical step in developing future technolog…
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…