Self-energy and excitonic effects in the electronic and optical properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>crystalline phases

Chiodo, Letizia; M. Garcı́a-Lastra, J.; Iacomino, Amilcare; Ossicini, Stefano; Zhao, Jin; Petek, Hrvoje; Rubio, Ángel

doi:10.1103/physrevb.82.045207

Public

Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases

Published in Physical Review B • Jul 22, 2010

Authors:

Letizia Chiodo

J. M. Garcı́a-Lastra

Amilcare Iacomino

Abstract

We present a unified ab initio study of electronic and optical properties of ${\text{TiO}}_{2}$ rutile and anatase phases with a combination of density-functional theory and many-body perturbation-theory techniques. The consistent treatment of exchange and correlation, with the inclusion of many-bod...

Subject

Optical spectra

Band gap

Exciton

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