相关论文: Tuning MgB_2(0001) surface states

We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…

Using density functional theory we show that the interaction between two Mn atoms can be tuned from anti-ferromagnetic (AFM) to ferromagnetic (FM) state by creating charge disproportion between the two on a 2D surface. The non-metallic…

The most general model with a magnetic impurity coupled to hybridizing and screening channels of a conduction band is considered. The partition function of the system is asymptotically equivalent to that of the multi-component kink plasma…

We have investigated the band structure and the band symmetry of mixed-valence insulator SmB$_{6}$ systematically within the density functional theory (DFT). We have analyzed the symmetries and characters of Sm $4f$ and $5d$ bands near the…

Bulk and surface state contributions to the electrical resistance of single-crystal samples of the topological Kondo insulator compound SmB6 are investigated as a function of crystal thickness and surface charge density, the latter tuned by…

We discuss a series of thermodynamic, magnetic and electrical transport experiments on the two heavy fermion compounds CeNi2Ge2 and YbRh2Si2 in which magnetic fields, B, are used to tune the systems from a Non-Fermi liquid (NFL) into a…

We present a response-augmented machine learning (ML) approach to the energetics of electrified metal surfaces. We leverage local descriptors to learn the work function as the first-order energy change to introduced bias charges and…

Boron in MgB_2 forms layers of honeycomb lattices with magnesium as a space filler. Band structure calculations indicate that Mg is substantially ionized, and the bands at the Fermi level derive mainly from B orbitals. Strong bonding with…

The dynamical mean-field theory (DMFT) is employed to study the Mott transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice and…

For a wide class of noninteracting tight-binding models in one dimension we present an analytical solution for all scattering and edge states on a half-infinite system. Without assuming any symmetry constraints we consider models with…

This work presents a novel approach to create and dynamically control quasi-Bound States in the Continuum (BIC) resonances through the hybridization of 1D and 2D metasurfaces using micro-electromechanical systems (MEMS). By introducing…

Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the…

Density of states, dynamic (optical) conductivity and phase diagram of strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT+\Sigma…

We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…

In one dimension, noninteracting particles can undergo a localization-delocalization transition in a quasiperiodic potential. Recent studies have suggested that this transition transforms into a many-body localization (MBL) transition upon…

We report on microscopic measurements of the low-energy electronic structures both at zigzag and armchair edges of bilayer graphene using scanning tunneling microscopy and spectroscopy (STM and STS). We have found that, both in the absence…

Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…

The surface freezing and surface melting transitions exhibited by a model two-dimensional soft matter system is studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft…

The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…

The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…