相关论文: Ge-based Clinopyroxene series: first principles an…

Using cyclotron resonance, we measure the effective mass, $m$*, of electrons in AlGaN/GaN heterostructures with densities, $n_{2D}\sim 1-6\times10^{12}$cm$^{-2}$. From our extensive data, we extrapolate a band edge mass of $(0.208\pm0.002)…

The electronic properties of graphene may be changed from semimetallic to semiconducting by introducing perforations (antidots) in a periodic pattern. The properties of such graphene antidot lattices (GALs) have previously been studied…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…

We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…

Angle-resolved two-photon photoemission and high-resolution electron energy loss spectroscopy are employed to derive the electronic structure of a sub-nanometer tomically precise quasi-one-dimensional graphene nanoribbon (GNR) on Au(111).…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…

We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…

RV6Sn6 (R = Y and lanthanides) with two-dimensional vanadium-kagome surface states is an ideal platform to investigate kagome physics and manipulate the kagome features to realize novel phenomena. Utilizing the micron-scale spatially…

The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

We observe significant effects of structural distortion on electronic and optical properties of CdGa_2X_4 (X = S, Se, Te) defect chalcopyrite. The calculation is carried out within Density functional theory based tight binding linear muffin…

We explore the intriguing topological itinerant magnet MgMn$_6$Sn$_6$, characterized by bilayer kagome Mn layers encasing a hexagonal Sn layer. Using \textit{ab initio} Density functional theory and Dynamical mean-field theory calculations,…

We report the synthesis via an indium flux method of a novel single-crystalline compound Rh3In3.4Ge3.6 that belongs to the cubic Ir3Ge7 structure type. In Rh3In3.4Ge3.6, the In and Ge atoms choose to preferentially occupy, respectively, the…

A diagrammatic method is applied to study the effects of commensurability in two-dimensional disordered crystalline metals by using the particle-hole symmetry with respect to the nesting vector P_0={\pm{\pi}/a, {\pi}/a} for a half-filled…

Defect pyrochlore oxides have attracted a great interest as promising luminescent materials due to their flexible composition and high electron/hole mobility. In this work, we investigate the structural and electronic properties of…