相关论文: Tuning MgB_2(0001) surface states
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
In this work, we report the growth of a single mixed Bi$_{1-x}$Sb$_x$ layer, with diverse stoichiometries, on a Ag(111) substrate. The atomic geometry has been thoroughly investigated by low energy electron diffraction, scanning tunneling…
We compare different scenarios for the low temperature splitting of the zero-energy peak in the local density of states at (110) surfaces of d_{x^2-y^2}-wave superconductors, observed by Covington et al. (Phys.Rev.Lett.79 (1997), 277).…
Many-body localized (MBL) systems lie outside the framework of statistical mechanics, as they fail to equilibrate under their own quantum dynamics. Even basic features of MBL systems such as their stability to thermal inclusions and the…
Mn2+-doped semiconductor nanocrystals with tuned location and concentration of Mn2+ ions can yield diverse coupling regimes, which can highly influence their optical properties such as emission wavelength and photoluminescence (PL)…
Surface alloying can alter surface electronic and magnetic properties, which are key parameters when developing new materials tailored for specific applications. A magnetic surface alloy was formed by depositing Sb on Ni(111) at elevated…
Multi-band effects in hybrid structures provide a rich playground for unconventional superconductivity. We combine two complementary approaches based on density-functional theory (DFT) and effective low-energy model theory in order to…
The two stable surfaces of GdRu2Si2 are studied using spin-polarized scanning tunneling microscopy (SP-STM). Depending on the applied magnetic field different magnetic phases have been found and the presented measurements are in agreement…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material…
We report results of dc magnetic and ac linear low-frequency study of a polycrystalline MgB$_2$ sample. AC susceptibility measurements at low frequencies, performed under dc fields parallel to the sample surface, provide a clear evidence…
The interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a quartet state. This coupling facilitates…
By employing the variational approach, density matrix renormalization group (DMRG), exact diagonalization as well as symmetry and mean-field analyses, the ground state properties of the two-bath spin boson model with simultaneous diagonal…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical properties can be controlled by doping in electric…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…