IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Ab initio study of F-centers in alkali halides
Autor/es:
J. HOYA; J.I. LABORDE; D. RICHARD; M. RENTERÍA
Lugar:
San Martín, Buenos Aires
Reunión:
Workshop; FCM 2010; 2010
Resumen:
The structural and electronic properties of an electron trapped at vacant anion sites in alkali halides (F-center) have been investigated using ab initio band-structure calculations with the super-cell method. Despite of the underestimated transition energies 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 framework of the Density Functional Theory (DFT), with a vacancy dilution of 1:64 in order to determine the spatial electronic charge density and the vertical transition energies.
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