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Here, we propose quantum spin Hall-like phononic states in van der Waals bilayer systems with antiferromagnetic ordering. Antiferromagnetic ordering in bilayer systems with small interlayer interaction makes the total Chern number zero, where the Chern numbers for each layer are opposite to each other. In bilayer CrI3 where antiferromagnetic ordering has been experimentally demonstrated, we show that the quantum spin Hall-like states appear with spatially separated chiral edge modes.

Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for synthesis, no metallic phase at ambient conditions has been reported thus far. Here we report the prediction of pure metallic Si allotropes with open channels at ambient pressure, unlike a cubic diamond structure in covalent bonding networks. The metallic phase termed P6/m-Si6 can be obtained by removing Na after pressure release from a novel Na-Si clathrate called P6/m-NaSi6, which is discovered through first-principles study at high pressure. We confirm that both P6/m-NaSi6 and P6/m-Si6 are stable and superconducting with the critical temperatures of about 13 and 12 K at ambient pressure, respectively. The discovery of new Na-Si and Si clathrate structures presents the possibility of exploring new exotic allotropes useful for Si-based devices.

Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in optical and transport properties. Free energy calculations show that a single-layer form, termed green phosphorene, is energetically more stable than blue phosphorene and a phase transition from black to green phosphorene can occur at temperatures above 87 K. Due to its buckled structure, green phosphorene can be synthesized on corrugated metal surfaces rather than clean surfaces.

Based on the first-principles evolutionary materials design, we report a stable boron Kagome lattice composed of triangles in triangles on a two-dimensional sheet. The Kagome lattice can be synthesized on a silver substrate, with selecting Mg atoms as guest atoms. While the isolated Kagome lattice is slightly twisted without strain, it turns into an ideal triangular Kagome lattice under tensile strain. In the triangular Kagome lattice, we find the exotic electronic properties, such as topologically non-trivial flat band near the Fermi energy and half-metallic ferromagnetism, and predict the quantum anomalous Hall effect in the presence of spin-orbit coupling.

Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in momentum space, which are protected by symmetry. Here, we report a novel 3D carbon allotrope belonging to a class of topological nodal line semimetals, discovered by using an evolutionary structure search method. The new carbon phase in monoclinic $C$2$/m$ space group, termed $m$-$C_8$, consists of five-membered rings with $sp^3$ bonding interconnected by $sp^2$-bonded carbon networks. Enthalpy calculations reveal that $m$-$C_8$ is more favorable over recently reported topological semimetallic carbon allotropes, and the dynamical stability of $m$-$C_8$ is verified by phonon spectra and molecular dynamics simulations. Simulated x-ray diffraction spectra propose that $m$-$C_8$ would be one of the unidentified carbon phases observed in detonation shoot. The analysis of electronic properties indicates that $m$-$C_8$ exhibits the nodal line protected by both inversion and time-reversal symmetries in the absence of spin-orbit coupling and the surface band connecting the projected nodal points. Our results may help design new carbon allotropes with exotic electronic properties., Comment: 18 pages, 5 figures

We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective layers characterized by five- and seven-membered rings are intercalated in the diamond lattice. The direct band gaps lie in the range of 5.6~5.9 eV, corresponding to wavelengths of 210~221 nm. The dipole matrix elements of direct optical transition are comparable to that of GaN, suggesting that the superlattices are promising materials as an efficient deep ultraviolet light emitter. Molecular dynamics simulations show that the superlattices are thermally stable even at a high temperature of 2000 K. We provide a possible route to the synthesis of superlattices through wafer bonding of diamond (100) surfaces., Comment: 9 pages, 11 figures

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The transition can be understood in terms of a novel conduction band originating from defective layers, an overlap between the valence- and conduction-band edge states at the interface layers, and zone folding with quantum confinement effects on the conduction band of non-defective bulk-like Si. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding.

We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the Poisson equation in a continuum model which is described by an anistrotropic permittivity tensor, with the defect charge distribution derived from first-principles calculations. We implement our scheme to study impurities and dangling bonds in silicon nanowires and demonstrate that the formation energy of charged defects rapidly converges with the supercell size., Comment: 5 pages, 4 figures

We find that O-vacancy (Vo) acts as a hole trap and play a role in negative bias illumination stress instability in amorphous In-Ga-Zn-O thin film transistors. Photo-excited holes drifted toward the channel/dielectric interface due to small potential barriers and can be captured by Vo in the dielectrics. While Vo(+2) defects are very stable at room temperature, their original deep states are recovered via electron capture upon annealing. We also find that Vo(+2) can diffuse in amorphous phase, including hole accumulation near the interface under negative gate bias., Comment: 4 pages, 3 figures

We report a metal-insulator transition in disordered graphene with low coverages of hydrogen atoms. Hydrogen interacting with graphene creates short-range disorder and localizes states near the neutrality point. The energy range of localization grows with increasing of H concentration. Calculations show that the conductances through low-energy propagating channels decay exponentially with sample size and are well fitted by one-parameter scaling function, similar to a disorder-driven metal-insulator transition in 2-dimensional disordered systems., Comment: 5 pages, 4 figures

A cost effectively method to fabricate nanopores in silicon by only using the conventional wet-etching technique is developed in this research. The main concept of the proposed method is a two-step etching process, including a premier double-sided wet etching and a succeeding track-etching. A special fixture is designed to hold the pre-etched silicon wafer inside it such that the track-etching can be effectively carried out. An electrochemical system is employed to detect and record the ion diffusion current once the pre-etched cavities are etched into a through nanopore. Experimental results indicate that the proposed method can cost effectively fabricate nanopores in silicon., Comment: Submitted on behalf of EDA Publishing Association (http://irevues.inist.fr/EDA-Publishing)

When monatomic contacts are stretched, their conductance behaves in qualitatively different ways depending on their constituent atomic elements. Under a single assumption of resonance formation, we show that various conductance behavior can be understood in a unified way in terms of the response of the resonance to stretching. This analysis clarifies the crucial roles played by the number of valence electrons, charge neutrality, and orbital shapes., Comment: 2 figures

Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for forming a (5,5) C$_{120}$ nanocapsule from two C$_{60}$ fullerene molecules consists of thermal motions around potential basins and ten successive Stone-Wales-type bond rotations after the initial cage-opening process for which energy cost is about 8 eV. Dynamical paths for forming large-diameter nanocapsules with (10,0), (6,6), and (12,0) chiral indexes have more bond rotations than 25 with the transition barriers in a range of 10--12 eV., Comment: 4 pages, 2 figures, 1 supplementary movie at http://dielc.kaist.ac.kr/yonghyun/coal.mpeg. To be published in Physical Review Letters

We study the ballistic edge-channel transport in quantum wires with a magnetic quantum dot, which is formed by two different magnetic fields B^* and B_0 inside and outside the dot, respectively. We find that the electron states located near the dot and the scattering of edge channels by the dot strongly depend on whether B^* is parallel or antiparallel to B_0. For parallel fields, two-terminal conductance as a function of channel energy is quantized except for resonances, while, for antiparallel fields, it is not quantized and all channels can be completely reflected in some energy ranges. All these features are attributed to the characteristic magnetic confinements caused by nonuniform fields., Comment: 4 pages, 4 figures, to be published in Physical Review Letters

With the aid of the Friedel sum rule, we perform first-principles calculations of conductances through monatomic Na wires, taking into account the sharp tip geometry and discrete atomic structure of electrodes. We find that conductances (G) depend on the number (L) of atoms in the wires; G is G_0 (= 2e^2/h) for odd L, independent of the wire geometry, while G is generally smaller than $G_0$ and sensitive to the wire structure for even L. This even-odd behavior is attributed to the charge neutrality and resonant character due to the sharp tip structure. We suggest that similar even-odd behavior may appear in other monovalent atomic wires., Comment: 4 pages, 3 figures

It has been observed that impurity doping and/or ion-beam-induced damage in high $T_{c}$ superconductors cause a metal-insulator transition and thereby suppress the critical temperature. Based on our recent theory of the weak localization effect on superconductivity, we examine the variation of $T_{c}$ with increasing of impurity concentration $\rm (x)$ in $\rm{La_{1.85}Sr_{0.15}Cu_{1-x}A_{x}O_{4}}$ systems, where A $=$ Fe, Co, Ni, Zn, or Ga. We find that the doping impurity decreases the scattering matrix elements for electron-electron attractions, such as $V_{nn'}=-V[1-{2\over \pi k_{F}\ell} ln(L/\ell)]$, where $L$ and $\ell$ are the inelastic and elastic mean free paths, respectively. Using the mean free path $\ell$ determined from resistivity data, we find good agreements between our calculated values for $T_{c}$ and experimental data except for Ni-doped samples, where Ni impurities may enhance the pairing interaction., Comment: 8 pages, revtex, 3 figures which can be found in http://taesan.kaist.ac.kr/~yjkim

We find an analogy between the single skyrmion state in the quantum Hall system and the BCS superconducting state and address that the quantum mechanical origin of the skyrmion is electronic pairing. The skyrmion phase is found to be unstable for magnetic fields above the critical field $B_{c}(T)$ at temperature $T$, which is well represented by the relation $B_c(T)/B_{c}(0) \approx {[1-(T/T_c)^3]}^{1/2}$., Comment: revtex, two figures, to appear in Phys. Rev. B (Rapid Communications)

We study the effect of weak localization on the transition temperatures of superconductors using time-reversed scattered state pairs, and find that the weak localization effect weakens electron-phonon interactions. With solving the BCS $T_{c}$ equation, the calculated values for $T_c$ are in good agreement with experimental data for various two- and three-dimensional disordered superconductors. We also find that the critical sheet resistance for the suppression of superconductivity in thin films does not satisfy the universal behavior but depends on sample, in good agreement with experiments. but depends on sample, in good agreement with experiments., Comment: 14 pages, Revtex, 5 ps figures

We present some of the recent theoretical studies on the impurity effects in conventional superconductors, such as magnetic and ordinary impurity effects in dirty and weak localization limits, and describe successfully unexplained experimental results. We find that the critical sheet resistance for the suppression of superconductivity in thin films depends on superconductor, and point out that impurity dopings in high T_c superconductors cause a metal-insulator transition and thereby suppress T_c., Comment: 11 pages, two ps figures, invited talk at the Symposium 97 on Theoretical Solid State Physics, Feb. 3-5, 1997, Taejon, Korea, To appear in the Journal of Korean Physical Society Supplement

We calculate in an analyical fashion the energies and net spins of skyrmions in fractional quantum Hall systems, based on the suggestion that skyrmion states are spontaneously $L_Z$ and $S_Z$ symmetry-breaking states. The quasihole-skyrmion state with a charge $-e/3$ around $\nu$ = 1/3, where the ground state is known as a spin-polarized ferromagnetic state, is found to exist even in high magnetic fields up to about 7 T for GaAs samples., Comment: There is conceptual change. To appear in Phys. Rev. B

We present a microscopic theory of skyrmion and antiskyrmion excitations in fractional quantum Hall systems, and calculate in an analytical fashion their excitation energies. From the calculated net spins at various fractional filling factors, we find the magnetic field dependence of the spin polarization of the skyrmion-condensated state.

We investigate the effects of electron correlations on the ground state energy and the chemical potential of a droplet confined by a parabolic potential at high magnetic fields. We demonstrate the importance of correlations in estimating the transition field at which the first edge reconstruction of the maximum density droplet occurs in the spin polarized regime., Comment: 11 pages (revtex) 3 postscript figures are included at the end of the tex file. To appear in Phys. Rev. B