相关论文: Tuning MgB_2(0001) surface states

We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…

Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…

A metastable state, characterized by a low degree of mass localization is identified using Density Functional Theory. This free energy minimum, located through the proper evaluation of the competing terms in the free energy functional, is…

Dirac semimetals have attracted a great deal of current interest due to their potential applications in topological quantum computing, low-energy electronic applications, and single photon detection in the microwave frequency range. Herein…

Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…

As the thickness of a three-dimensional (3D) topological insulator (TI) becomes comparable to the penetration depth of the surface states, quantum tunneling between surfaces turns their gapless Dirac electronic structure into a gapped…

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…

Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…

Many-body localization (MBL) provides a mechanism to avoid thermalization in many-body quantum systems. Here, we show that an {\it emergent} symmetry can protect a state from MBL. Specifically, we propose a $\Z_2$ symmetric model with…

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

Here we report the evolution of bulk band structure and surface states in rare earth mono-bismuthides with partially filled f shell. Utilizing synchrotron-based photoemission spectroscopy, we determined the three-dimensional bulk band…

The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…

Dynamical mean-field theory (DMFT) has been employed in conjunction with density functional theory (DFT+DMFT) to investigate the metal-insulator transition (MIT) of strongly correlated $3d$ electrons due to quantum confinement. We shed new…

We report the study of single dangling bonds (DB) on the hydrogen terminated silicon (100) surface using a low temperature scanning tunneling microscope (LT-STM). By investigating samples prepared with different annealing temperatures, we…

We show that a recently predicted layered phase of lithium monoboride, Li2B2, combines the key mechanism for strong electron-phonon coupling in MgB2 (i.e., interaction of covalent B sigma bands with B bond-stretching modes) with the…

We characterize the superconducting state of phase pure polycrystalline samples of the new layered superconductor MgB$_2$ by specific heat measurements in magnetic fields up to 9 T. The characteristic jump at the superconducting transition…

Experimental results demonstrate a viable strategy for tuning the superconducting properties of MgB2 through the incorporation of an electroluminescent inhomogeneous phase, revealing an interfacial light-phonon-electron synergistic…

The magnetic properties of BaFe$_{2}$As$_{2}$(001) surface have been studied by using first-principles electronic structure calculations. We find that for As-terminated surface the magnetic ground state of the top-layer FeAs is in the…

We explore the high-temperature dynamics of the disordered, one-dimensional XXZ model near the many-body localization (MBL) transition, focusing on the delocalized (i.e., "metallic") phase. In the vicinity of the transition, we find that…

The spin-density functional theory (DFT) and DFT+$U$ with Hubbard $U$ term accounting for on-site Coulomb interactions were applied to investigate structure, stability, and electronic properties of different terminations of the…