相关论文: Tuning MgB_2(0001) surface states

We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…

In closed quantum systems, strong randomness can localize many-body excitations, preventing ergodicity. An interesting consequence is that high energy excited states can exhibit quantum coherent properties, such as symmetry protected…

We present a systematic study of the magnetization in YbRh$_{2}$Si$_{2}$ under slightly negative (6?% Ir substitution) and positive (7% Co substitution) chemical pressure. We show how the critical field $H_{0}$, associated with the…

Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…

We show that a quantum phase transition from ergodic to many-body localized (MBL) phases can be induced via periodic pulsed manipulation of spin systems. Such a transition is enabled by the interplay between weak disorder and slow heating…

NMR spectra and nuclear spin-lattice relaxation rate $T_1^{-1}$ of $^{11}$B have been measured in superconducting polycrystalline MgB$_{2}$ with $T_C^{ons}\cong 39.5K$. It is shown that $(T_{1}T)^{-1}$ and the Knight shift $K_{s}$ are…

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…

We use a combination of density functional theory and Monte Carlo calculations to calculate the surface magnetization in magnetoelectric $\mathrm{Cr_2O_3}$ at finite temperatures. Such antiferromagnets, lacking both inversion and…

Many-body localization (MBL) describes a quantum phase where an isolated interacting system subject to sufficient disorder displays non-ergodic behavior, evading thermal equilibrium that occurs under its own dynamics. Previously, the…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…

Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…

Topological properties of systems lead to the emergence of surface states which can be observed experimentally within the angle-resolved photoemission spectroscopy (ARPES) measurements. Recently, the topological properties of Pb$_{2}$Pd…

Dangling bonds (DBs) are common defects in silicon that affect its electronic performance by trapping carriers at the in-gap levels. For probing the electrical properties of individual DBs, a scanning tunneling microscope (STM) is an…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…

We present high-quality angle-resolved photoemission (ARPES) and density functional theory calculations (DFT+U) of SmCoIn$_5$. We find broad agreement with previously published studies of LaCoIn$_5$ and CeCoIn$_5$, confirming that the Sm…

A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective of the details, all Au/Mg systems containing Mg on the…

We uncover a new non-ergodic phase, distinct from the many-body localized (MBL) phase, in a disordered two-leg ladder of interacting hardcore bosons. The dynamics of this emergent phase, which has no single-particle analog and exists only…

We present a Density Functional Theory (DFT) study of the structural and electronic properties of bare rutile VO$_{2}$(110) surfaces and its oxygen-rich terminations. We discuss the performance of various DFT functionals, including PBE,…

Molecular functionalization of nanoparticles and metallic substrates can be used to tune their properties for specific applications. However, polycrystalline substrates and nanoparticles exhibit surface planes with distinct crystallographic…