相关论文: Electronic Structure of a Single-Component Molecul…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
We investigate the violation of the first Hund's rule in 4$d$ and 5$d$ transition metal oxides that form solids of dimers. Bonding states within these dimers reduce the magnetization of such materials. We parametrize the dimer formation…
In this work, we investigate the electronic and magnetic properties of single-layer pentahexoctite, a two-dimensional carbon allotrope patterned by pentagons, hexagons, and octagons. Using density functional theory (DFT) calculations…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
Transition metal dichalcogenides (TMDs) usually show simple structures, however, with interesting properties. Recently some TMDs have been pointed out as type-II Dirac semimetals. In the present work, we investigate the physical properties…
Topological insulators represent a new state of matter where the topological nature of the bulk bands dictates the existence of a surface state with unique properties. These materials are predicted to host exotic states such as Majorana…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
The remarkable properties of graphene stem from its two-dimensional (2D) structure, with a linear dispersion of the electronic states at the corners of the Brillouin zone (BZ) forming a Dirac cone. Since then, other 2D materials have been…
Topological superconductors have drawn significant interest from the scientific community due to the accompanying Majorana fermions. Here, we report the discovery of electronic structure and superconductivity in high-entropy ceramics…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
We report the observation by angle-resolved photoemission spectroscopy measurements of a highly anisotropic Dirac-cone structure in high quality SrMnBi2 crystals. We reveal a well-defined sharp quasi-particle, linearly dispersive with…
Recently, the most intensely studied objects in the electronic theory of solids have been strongly correlated systems and graphene. However, the fact that the Dirac bands in graphene are made up of $sp^{2}$-electrons, which are subject to…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…
Dirac materials are of great interest as condensed matter realizations of the Dirac and Weyl equations. In particular, they serve as a starting point for the study of topological phases. This physics has been extensively studied in…
We study the geometric and electronic structures of silicene monolayer using density functional theory based calculations. The electronic structures of silicene show that it is a semi-metal and the charge carriers in silicene behave like…
The topological nodal-line semimetal state, serving as a fertile ground for various topological quantum phases, where a topological insulator, Dirac semimetal, or Weyl semimetal can be realized when the certain protecting symmetry is…
Monolayer transition metal dichalcogenides are recently emerged 2D electronic systems with various novel properties, such as spin-valley locking, circular dichroism, valley Hall effects, Ising superconductivity. The reduced dimensionality…
NdO$_{0.5}$F$_{0.5}$BiS$_{2}$ is a new layered superconductor. We have studied the low-lying electronic structure of a single crystalline NdO$_{0.5}$F$_{0.5}$BiS$_{2}$ superconductor, whose superconducting transition temperature is 4.87K,…
LK-99, with chemical formula Pb$_{10-x}$Cu$_x$(PO4)$_6$O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on…