Electronic structure of cubic ScF3 from first-principles calculations

Electronic structure of boron nitride sheets doped with carbon from first-principles calculations

Using density functional theory with local and non-local exchange and correlation (XC) functionals, as well as the Green’s function quasiparticle (GW) approach, we study the electronic structure of hexagonal boron nitride (h-BN) sheets, both pristine and doped with carbon. We show that the fundamental band gap in two-dimensional h-BN is different from the gap in the bulk material, and that in t...

Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations.

We perform a detailed study of the static and dynamical properties of molecular oxygen adsorption on Ag(110) based on semi-local density functional theory (DFT) calculations and compare the results to experimental studies. For the classical dynamics calculations we use two complementary approaches, ab initio molecular dynamics and dynamics on a precalculated potential energy surface. In contras...

Electronic structure of quasi-one-dimensional superconductor K2Cr3As3 from first-principles calculations

The electronic structure of quasi-one-dimensional superconductor K2Cr3As3 is studied through systematic first-principles calculations. The ground state of K2Cr3As3 is paramagnetic. Close to the Fermi level, the Cr-3dz(2), dxy, and d(x(2)-y(2)) orbitals dominate the electronic states, and three bands cross EF to form one 3D Fermi surface sheet and two quasi-1D sheets. The electronic DOS at EF is...

Electronic band structure of carbon nanotube superlattices from first-principles calculations

A. Ayuela,1 L. Chico,2 and W. Jaskólski3 1Donostia International Physics Center (DIPC) and Unidad de Física de Materiales, Centro Mixto CSIC-UPV/EHU, 20080 Donostia, Spain 2Departamento de Física Aplicada, Facultad de Ciencias del Medio Ambiente, Universidad de Castilla-La Mancha, 45071 Toledo, Spain 3Instytut Fizyki UMK, Grudziądzka 5, 87-100 Toruń, Poland Received 4 August 2007; revised manus...

Band structure engineering of TiO2 from first-principles calculations