Related papers: Tuning MgB_2(0001) surface states
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
We study energetics and the nature of both homogeneous and mixed spin (MS) states in LaCoO$_3$ incorporating structural changes of the crystal volume expansion and the Co-O bond disproportionation (BD) during the spin-state transition using…
A local impurity usually only strongly affects few single-particle energy levels, thus cannot induce a quantum phase transition (QPT), or any macroscopic quantum phenomena in a many-body system within the Hermitian regime. However, it may…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
Misfit layer compounds (MLCs) are a versatile platform for exploring the electronic phase diagram of two dimensional (2D) materials beyond the limits of conventional gating techniques. This work demonstrates the precise tunability of…
Ab initio calculations were applied to large size slabs simulations for determination of the properties of the principal structures of the stoichiometric GaN(0001) surface. The results are different from published previously: stoichiometric…
Topological superconductors as characterized by Majorana surface states has been actively searched for their significance in fundamental science and technological implication. The large spin-orbit coupling in Bi-Pd binaries has stimulated…
Bogoliubov Fermi surfaces of superconducting states arise from point or line nodes by breaking time-reversal symmetry. Because line and point nodes often accompany topologically protected zero-energy surface Andreev bound states (ASBSs) and…
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP$^+$ provides a valuable test of density functionals, in…
A series of calculations on MgB2 and related isoelectronic systems indicates that the layer of Mg(2+) ions lowers the non-bonding B "pi" (p_z) bands relative to the bonding "sigma" (sp_xp_y) bands compared to graphite, causing sigma --> pi…
Characterizing the many-body localization (MBL) transition in strongly disordered and interacting quantum systems is an important issue in the field of condensed matter physics. We study the single particle Green's functions for a…
ABC-stacked multilayer graphene (ABC-MLG) exhibits topological surface flat bands with a divergent density of states, leading to many-body instabilities at charge neutrality. Here, we explore electronic ordering within a mean-field approach…
The electronic structure of various (001), (110), and (111)B surfaces of n-type InSb were studied with scanning tunneling microscopy and spectroscopy. The InSb(111)B (3x1) surface reconstruction is determined to be a disordered (111)B (3x3)…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
Efficient hybrid plasmonic-photonic metasurfaces that simultaneously take advantage of the potential of both pure metallic and all-dielectric nanoantennas are identified as an emerging technology in flat optics. Nevertheless,…
We present a theory to study the temperature-dependent behavior of surface states in a ferromagnetic semi-infinite crystal. Our approach is based on the single-site approximation for the \emph{s-f} model. The effect of the semi-infinite…
Topological surface states of Bi-doped PbSb2Te4 [Pb(Bi0.20Sb0.80)2Te4] are investigated through analyses of quasiparticle interference (QPI) patterns observed by scanning tunneling microscopy. Interpretation of the experimental QPI patterns…