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Theory of interstitial oxygen in silicon and germanium
Emilio Artacho, Felix Yndurain
The interstitial oxygen centers in silicon and germanium are reconsidered and compared in an analysis based on the first-principles total-energy determination of the potential-ener…
Surface energy and stability of stress-driven discommensurate surface structures
Emilio Artacho, Joerg Zegenhagen
A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting…
Analysis of atomic-orbital basis sets from the projection of plane-wave results
Daniel Sanchez-Portal, Emilio Artacho, Jose M. Soler
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error…
Projection of plane-wave calculations into atomic orbitals
Daniel Sanchez-Portal, Emilio Artacho, Jose M. Soler
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and pr…