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Revealing the Charge Density Wave caused by Peierls instability in two-dimensional NbSe
Yung-Ting Lee, Po-Tuan Chen, Zheng-Hong Li +10
The formation of a charge density wave (CDW) in two-dimensional (2D) materials caused by Peierls instability is a controversial topic. This study investigates the extensively debat…
Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
Chin-En Hsu, Yung-Ting Lee, Chieh-Chun Wang +4
Silicon and germanium are the well-known materials used to manufacture electronic devices for the integrated circuits but they themselves are not considered as promising options fo…
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…
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…
Peculiar bonding associated with atomic doping and hidden honeycombs in borophene
Chi-Cheng Lee, Baojie Feng, Marie D'angelo +6
Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the center…
Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure
Chi-Cheng Lee, Masahiro Fukuda, Yung-Ting Lee +1
A way to represent the band structure that distinguishes between energy-momentum and energy-crystal momentum relationships is proposed upon the band-unfolding concept. This momentu…
Discovery of a new type of topological Weyl fermion semimetal state in MoWTe
Ilya Belopolski, Daniel S. Sanchez, Yukiaki Ishida +23
The recent discovery of a Weyl semimetal in TaAs offers the first Weyl fermion observed in nature and dramatically broadens the classification of topological phases. However, in Ta…
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…
Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl Fermion semimetal
Chenglong Zhang, Su-Yang Xu, Ilya Belopolski +20
Weyl semimetals provide the realization of Weyl fermions in solid-state physics. Among all the physical phenomena that are enabled by Weyl semimetals, the chiral anomaly is the mos…
Unoccupied electronic structure and signatures of topological Fermi arcs in the Weyl semimetal candidate MoWTe
Ilya Belopolski, Su-Yang Xu, Yukiaki Ishida +30
Weyl semimetals have sparked intense research interest, but experimental work has been limited to the TaAs family of compounds. Recently, a number of theoretical works have predict…
A strongly robust Weyl fermion semimetal state in TaS
Guoqing Chang, Su-Yang Xu, Daniel S. Sanchez +11
Weyl semimetals are extremely interesting. Although the first Weyl semimetal was recently discovered in TaAs, research progress is still significantly hindered due to the lack of r…
Atomic Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy/Spectroscopy
Hao Zheng, Su-Yang Xu, Guang Bian +19
Weyl semimetals may open a new era in condensed matter physics, materials science and nanotech after graphene and topological insulators. We report the first atomic scale view of t…
Spin polarization and texture of the Fermi arcs in the Weyl Fermion semimetal TaAs
Su-Yang Xu, Ilya Belopolski, Daniel S. Sanchez +25
A Weyl semimetal is a new state of matter that host Weyl fermions as quasiparticle excitations. The Weyl fermions at zero energy correspond to points of bulk band degeneracy, Weyl…
Arc-tunable Weyl Fermion metallic state in MoWTe
Tay-Rong Chang, Su-Yang Xu, Guoqing Chang +13
Weyl semimetals may open a new era in condensed matter physics because they provide the first example of Weyl fermions, realize a new topological classification even though the sys…
Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
Shin-Ming Huang, Su-Yang Xu, Ilya Belopolski +9
The recent discoveries of Dirac fermions in graphene and on the surface of topological insulators have ignited worldwide interest in physics and materials science. A Weyl semimetal…
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…
Diverse forms of bonding in two-dimensional Si allotropes: Nematic orbitals in the structure
Florian Gimbert, Chi-Cheng Lee, Rainer Friedlein +3
The interplay of - and -type bonding defines silicon allotropes in two- and three-dimensional forms. A novel two-dimensional phase bearing structural resembleance to a…
Competing magnetism in electrons in graphene with a single carbon vacancy
Chi-Cheng Lee, Yukiko Yamada-Takamura, Taisuke Ozaki
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within dens…
First-principles study on competing phases of silicene: Effect of substrate and strain
Chi-Cheng Lee, Antoine Fleurence, Rainer Friedlein +2
The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB(0001) surface, has been studied by fir…