Related papers: Electronic structure of the c(4 x 2) reconstructed…
A c($3\sqrt{2} \times \sqrt{2}$) reconstructed structure of the Fe(001) surface with self-assembled C zigzag chains has been recently observed experimentally. Using ab initio density-functional calculations, we address the effect of the C…
We have conducted a comprehensive angle-resolved photoemission study on the normal state electronic structure of the Fe-based superconductor Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$. We have identified four dispersive bands which cross the Fermi…
Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First principle calculations…
The electronic structure of a new charge-density-wave/ superconductor system, 1T-CuxTiSe2, has been studied by photoemission spectroscopy. A correlated semiconductor band structure is revealed for the undoped case. With Cu doping, the…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…
We study the electronic structure of graphene in the presence of either sevenfolds or eightfolds by using a gauge field-theory model. The graphene sheet with topological defects is considered as a negative cone surface with infinite…
We investigate the electronic structure of Cs$_2$CuCl$_4$, a material discussed in the framework of a frustrated quantum antiferromagnet, by means of resonant inelastic x-ray scattering (RIXS) and Density Functional Theory (DFT). From the…
The electronic structures of supercells of CeO$_{2-\delta}$ have been calculated within the Density Functional Theory (DFT). The equilibrium properties such as lattice constants, bulk moduli and magnetic moments are well reproduced by the…
A combined experimental and theoretical study of very-low-energy electron diffraction at the (0001) surface of 2H-NbSe2 is presented. Electron transmission spectra have been measured for energies up to 50 eV above the Fermi level with k||…
Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
This paper contains both recently published and original results concerning the electronic structure, bonding and relevant properties of (Mg-Al)B2. We analyse the electronic structure formation of bulk and surface states, study the nuclear…
Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as…
The electronic structure of the Fe-based superconductors is discussed, mainly from the point of view of first principles calculations in relation to experimental data. Comparisons and contrasts with cuprates are made. The problem of…
The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…
The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…
The complex theoretical and experimental studies of the band structure and the optical functions of the Cu2CdGeSe4 quaternary crystals are reported. The benchmark band structure calculations were performed using the first-principles…
X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO3, TbScO3, and DyScO3. X-ray photoelectron…
The topographic and electronic structure of cleaved SrTiO3(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO2-terminated…
The electronic structure of the natural topological semimetal Co$_3$Sn$_2$S$_2$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES). Although, the significant increase…