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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…
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…