Related papers: Electronic structure of the c(4 x 2) reconstructed…
The electronic structure of Y$_{4}$Co$_{3}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that Y$_{4}$Co$_{3}$ is very close to ferromagnetic instability. The Fermi…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
Electronic band structures in solids stem from a periodic potential reflecting the structure of either the crystal lattice or an electronic order. In the stoichiometric ruthenate Ca$_3$Ru$_2$O$_7$, numerous Fermi surface sensitive probes…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
The layered structure of the iron based superconductors gives rise to a more or less pronounced two-dimensionality of their electronic structure, most pronounced in LaOFeAs. A consequence are distinct surface states to be expected to…
We have addressed the possibility of surface ferromagnetism in Sr2RuO4 by investigating its surface electronic states by angle-resolved photoemission spectroscopy (ARPES). By cleaving samples under different conditions and using various…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface…
Calcite has recently attracted extensive research interest in fields ranging from geoscience to carbon dioxide removal. Although much effort has been made to study the (2x1) reconstruction of the most stable (104) surface, the origin of…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…