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10 papers · 1 filter
Optical functions and electronic structure of CuInSe2, CuGaSe2, CuInS2, and CuGaS2
M. I. Alonso, K. Wakita, J. Pascual +2
We report on the complex dielectric tensor components of four chalcopyrite semiconductors in the optical energy range (1.4-5.2 eV, from 0.9 eV for CuInSe2) determined at room tempe…
Quadratic transverse anisotropy term due to dislocations in Mn12-Ac directly obtained by EPR spectroscopy
R. Amigo, E. del Barco, Ll. Casas +6
High-Sensitivity Electron Paramagnetic Resonance experiments have been carried out in fresh and stressed Mn12-Acetate single crystals for frequencies ranging from 40 GHz up to 110…
The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
Crystal defects and spin tunneling in single crystals of Mn12 clusters
J. M. Hernandez, F. Torres, E. Molins +1
The question addressed in this paper is that of the influence of the density of dislocations on the spin tunneling in Mn12 clusters. We have determined the variation in the mosaici…
Angle-resolved photoemission study and first principles calculation of the electronic structure of GaTe
J. F. Sanchez-Royo, J. Pellicer-Porres, A. Segura +5
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band…
Density functional method for nonequilibrium electron transport
Mads Brandbyge, Jose-Luis Mozos, Pablo Ordejon +2
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite…