Optical to UV spectra and birefringence of SiO2 and TiO 2: First-principles calculations with excitonic effects

LAWLER, H.M., REHR, J.J., VILA, F., DALOSTO, S.D., SHIRLEY, E.L., LEVINE, Z.H.

PHYSICAL REVIEW B

AMER PHYSICAL SOC

Año: 2008 vol. 78 p. 205108 - 205116

1098-0121

A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of α -phase SiO2 and the rutile and anatase phases of TiO2. An interpretation of the strong birefringence in TiO2 is presented. © 2008 The American Physical Society. Citado: 19