A DFT + U study of (Rh, Nb)-codoped rutile TiO2.

Abstract

A systematic study of electronic structure and band gap states is conducted to analyze the monodoping and charge compensated codoping of rutile TiO(2) with Rh and Nb, using the DFT + U approach. Doping of rutile TiO(2) with Rh atoms induces hybridized O 2p and Rh 4d band gap states leading to a red shift of the optical absorption edge, consistent with… (More)
DOI: 10.1088/0953-8984/25/8/085501

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