Ab initio study of F-centers in alkali halides

J. HOYA, J. I. LABORDE, D. RICHARD, AND M. RENTERÍA

Buenos Aires

Workshop; FCM2010, International Workshop "At the Frontiers of Condensed Matter Physics V"; 2010

CAC-CNEA

The structural and electronic properties of an electron trapped at vacant anion sites in alkali halides (F-center) have beeninvestigated using ab initio band-structure calculations with the super-cell method. Despite of the underestimated transitionenergies we could obtain a qualitative agreement with the known experimental UV/Vis absorption energies.We used the Full-Potential Linearized Augmented Plane Waves plus local orbital (FP-APW+lo) method in the frameworkof the Density Functional Theory (DFT), with a vacancy dilution of 1:64 in order to determine the spatial electronic chargedensity and the vertical transition energies.