김선우 교수

Chirality-driven optical properties in charge density waves are of fundamental and practical importance. Here, we investigate the interaction between circularly polarized light and emergent chiral stacking orders in quasi-one-dimensional (quasi-1D) charge-density waves (CDWs) with density-functional theory calculations. In our specific system, self-assembled In nanowires on a Si(111) surface, spontaneous mirror symmetry breaking leads to four symmetrically distinct degenerate quasi-1D CDW struct

Abstract Recently, layered kagome metals A V 3 Sb 5 ( A = K, Rb, and Cs) have emerged as a fertile platform for exploring frustrated geometry, correlations, and topology. Here, using first-principles and mean-field calculations, we demonstrate that A V 3 Sb 5 can crystallize in a mono-layered form, revealing a range of properties that render the system unique. Most importantly, the two-dimensional monolayer preserves intrinsically different symmetries from the three-dimensional layered bulk, enf

Topological phases and their topological features are enriched by the fundamental time-reversal, particle-hole, and chiral as well as crystalline symmetries. While one-dimensional (1D) generalized Su-Schrieffer-Heeger (SSH) systems show various topological phenomena such as topological solitons and topological charge pumping, it remains unclear how such symmetry protects and relates such topological phenomena. Here we show that the generalized time-reversal, particle-hole, and chiral symmetry op

The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t(2g) states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. Our hybrid DFT calculation adequately describes the antiferromagnetic (AFM) order along the c direction via

Tuning band gaps in two-dimensional (2D) materials is of great interest for the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was experimentally observed to show a widely tunable band gap by means of the deposition of potassium (K) atoms on the surface, thereby allowing great flexibility in the design and optimization of electronic and optoelectronic devices. Here, based on density-functional theor

Based on first-principles density-functional theory calculations, we present a comparative study of the electronic structures of ultranarrow zigzag graphene nanoribbons (ZGNRs) embedded in a hexagonal boron nitride (BN) sheet and fully hydrogenated graphene (graphane) as a function of their width $N$ (the number of zigzag C chains composing the ZGNRs). We find that ZGNRs/BN have the nonmagnetic ground state except at $N=5$ and 6 that weakly stabilize as a half-semimetallic state, whereas ZGNRs/g

Abstract Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function of pressure, but only the pink phase is claimed to be superconducting. Subsequent experimental studies have failed to reproduce the superconductivity, but have observed pressure-driven colour changes including blue, pink, red, violet, and orange. However, discrepancies exist among these experiments regarding t

Abstract The recent claim of room temperature superconductivity in a copper-doped lead apatite compound, called LK-99, has sparked remarkable interest and controversy. Subsequent experiments have largely failed to reproduce the claimed superconductivity, while theoretical works have identified multiple key features including strong electronic correlation, structural instabilities, and dopability constraints. A puzzling claim of several recent theoretical studies is that both parent and copper-do

As a prototypical one-dimensional electron system, self-assembled indium (In) nanowires on the Si(111) surface have been believed to drive a metal-insulator transition by a charge-density-wave (CDW) formation due to Fermi surface nesting. Here, our first-principles calculations demonstrate that the structural phase transition from the high-temperature $4\ifmmode\times\else\texttimes\fi{}1$ phase to the low-temperature $8\ifmmode\times\else\texttimes\fi{}2$ phase occurs through an exothermic reac

Abstract The Hofstadter energy spectrum of twisted bilayer graphene (TBG) is found to have recursive higher-order topological properties. We demonstrate that higher-order topological insulator (HOTI) phases, characterized by localized corner states, occur as replicas of the original HOTIs to fulfill the self-similarity of the Hofstadter spectrum. We show the existence of exact flux translational symmetry in TBG at all commensurate angles. Based on this result, we identify that the original HOTI

It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction or expansion. Here we demonstrate the equivalence of ES and MS in structural stabilization, using In wires on Si(111) as a prototypical example. Our systematic density-functional theory calculations reveal that, first, for the same degrees of carrier doping i

In a recent Letter, Zhao et al. [1] reported the origin of quasi-one-dimensional metal-insulator (MI) transitions in compound semiconductor surfaces. Based on a density-functional theory (DFT) calculation within the generalized gradient approximation (GGA), they claimed that one-atom-wide metallic structures formed by a selective bonding of H or Li atoms to GaN(10-10) and ZnO(10-10) undergo the Peierls-type MI transitions, leading to a charge-density-wave (CDW) formation with periodic lattice di

Abstract Understanding competing charge density wave (CDW) orders in the bilayer kagome metal ScV 6 Sn 6 remains challenging. Experimentally, upon cooling, short-range order with wave vector $${{{{\bf{q}}}}}_{2}=(\frac{1}{3},\frac{1}{3},\frac{1}{2})$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mrow> <mml:mi>q</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> <mml:mo>=</mml:mo> <mml:mrow> <mml:mo>(</mml:mo> <mml:mrow> <mml:mfrac> <mml:mrow>