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. RENTER√ćA
Lugar:
La Plata
Reunión:
Conferencia; HK 2010; 2011
Institución organizadora:
Alexander von Humboldt Stiftung, UNLP
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 electronic band structure calculations with the super-cell method. We used the Full-Potential 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 band structure of the studied compounds. The defect introduces a donor level which has s-character. According to the dipole selection rule, the allowed F-center optical transition was also determined. Despite of the well-known underestimation in the transition energies we could obtain a qualitative agreement with the known experimental UV/Vis absorption energies.
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