相关论文: Multi-modal Spectroscopic Study of Surface Termina…
A modification of the surface structure of the hybrid coating TiN/Al_{2}O_{3} with a low-energy high-current electron beam (NCEB) is performed. The surface roughness is considered as a function of beam current. Surfaces of the obtained…
The introduction of magnetic order on the surface of topological insulators in general breaks the two-dimensional character of topological surface state (TSS). Once the TSS disappears, it is improbable to restore the topological surface…
The origin of transition metal vacancies and their effects on the properties of ThCr2Si2-type compounds have been less studied and poorly understood. Here we carefully investigate the structure, physical properties, and electronic structure…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…
Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX…
Recently, layered copper chalcogenides Cu2X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric (TE) performance, which is partly due to the superionic behavior of mobile Cu ions, making these…
We report an experimental assessment of surface kinetic roughening properties that are anisotropic in space. Working for two specific instances of silicon surfaces irradiated by ion-beam sputtering under diverse conditions (with and without…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
We introduce an anisotropic two-dimensional lattice gas model of metal terminated II-IV(001) seminconductor surfaces. Important properties of this class of materials are represented by effective NN and NNN interactions, which result in the…
We use Monte Carlo simulations to study the finite temperature behavior of vortices in the XY- model for tangent vector order on curved backgrounds. Contrary to naive expectations, we show that the underlying geometry does not affect the…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…
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…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
Extremely large magnetoresistance (XMR) was recently discovered in WTe$_2$, triggering extensive research on this material regarding the XMR origin. Since WTe$_2$ is a layered compound with metal layers sandwiched between adjacent…
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electronics and energy storage devices have triggered great…
The dynamical and thermodynamic phase stabilities of the stoichiometric compound CrN including different structural and magnetic configurations are comprehensively investigated using a first-principles density-functional-theory (DFT) plus U…
Electrons in a periodic lattice can propagate without scattering for macroscopic distances despite the presence of the non-uniform Coulomb potential due to the nuclei. Such ballistic motion of electrons allows the use of a transverse…