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Showing 2000 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2000★ 4 cited
Optimal basis set for electronic structure calculations in periodic systems
Sandro Scandolo, Jorge Kohanoff
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational op…
cond-mat.mtrl-sci2000★ 91 cited
Relative energetics and structural properties of zirconia using a self-consistent tight-binding model
Stefano Fabris, Anthony T. Paxton, Michael W. Finnis
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for cr…
cond-mat.mtrl-sci2000
Equilibrium and adhesion of Nb/sapphire: the effect of oxygen partial pressure
Iskander G. Batirev, Ali Alavi, Michael W. Finnis
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation…