相关论文: Comparison between experiment and calculated band …
We present a computational study of the two-phonon Raman spectra of silicene and graphene within a density-functional non-orthogonal tight-binding model. Due to the presence of linear bands close to the Fermi energy in the electronic…
Effective field theory of magnetic and resistive properties of manganites with account of strong Hund exchange coupling and electron-phonon interactions has been evolved under the strong Hund coupling condition. In parallel with Lang-Firsov…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
The electronic structure of rhombohedral sp2 hybridized boron nitride (r-BN) is characterized by X-ray absorption near-edge structure spectroscopy. Measurements are performed at the boron and nitrogen K-edges (1s) and interpreted with…
The localized f-electrons enrich the magnetic properties in rare-earth-based intermetallics. Among those, compounds with heavier 4d and 5d transition metals are even more fascinating because anomalous electronic properties may be induced by…
We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…
We investigate the electronic structure of Nickel sulphide (NiS) in the millerite phase using electron spectroscopic measurements and band structure as well as model Hamiltonian calculations. While band structure calculations are found to…
Non-symmorphic materials have recently been predicted to exhibit many different exotic features in their electronic structures. These originate from forced band degeneracies caused by the non-symmorphic symmetry, which not only creates the…
Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently…
The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…
We report an investigation of the ferromagnetic semiconductor rare earth nitrides (RENs) for their potential for cryogenic-temperature electronics and spintronics application. We have indentified ohmic contacts suitable for the device…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
We present a unified band structure model to explain magnetic ordering in Mn-doped semiconductors. This model is based on the $p$-$d$ and $d$-$d$ level repulsions between the Mn ions and host elements and can successfully explain magnetic…
The orthorhombic compound AuSn4 is compositionally similar to the Dirac node arc semimetal PtSn$_4$. AuSn$_4$ is, contrary to PtSn$_4$, superconducting with a critical temperature of T$_c$ = 2.35 K. Recent measurements present indications…
Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is…
The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with substrate and electrode materials. Here, we use photoemission electron microscopy to investigate the real- and…
The nature of the normal state and the mechanism of superconductivity in two families of high-temperature superconductors, cuprates and pnictides, remain a matter of intense discussions. According to band-structure calculations, confirmed…