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7 papers · 1 filter
Vibrational properties of single-wall nanotubes and monolayers of hexagonal BN
Daniel Sanchez-Portal, Eduardo Hernandez
We report a detailed study of the vibrational properties of BN single-walled nanotubes and of the BN monolayer. Our results have been obtained from a well-established Tight-Binding…
First-principles calculation of the band offset at BaO/BaTiO and SrO/SrTiO interfaces
Javier Junquera, Magali Zimmer, Pablo Ordejon +1
We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO and SrO/SrTiO nano…
Electrons in Dry DNA from Density Functional Calculations
E. Artacho, M. Machado, D. Sanchez-Portal +2
The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive…
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
E. Anglada, J. Soler, J. Junquera +1
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize nume…
Origin Of Current-Induced Forces In An Atomic Gold Wire: A First Principles Study
Mads Brandbyge, Kurt Stokbro, Jeremy Taylor +2
We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold…
Evidence of strong antiferromagnetic coupling between localized and itinerant electrons in ferromagnetic Sr2FeMoO6
M. Tovar, M. T. Causa, A. Butera +4
Magnetic dc susceptibility () and electron spin resonance (ESR) measurements in the paramagnetic regime, are presented. We found a Curie-Weiss (CW) behavior for (T) with a fe…