期刊
PHYSICAL REVIEW B
卷 90, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.161102
关键词
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资金
- MURI program of the Office of Naval Research [N00014-12-1-0976]
- ARO [W911-NF-11-1-0232]
- NSF MRSEC Program [DMR-1121053]
- Center for Scientific Computing at the CNSI (an NSF MRSEC) [DMR-1121053]
- Center for Scientific Computing at the MRL [NSF CNS-0960316]
- Extreme Science and Engineering Discovery Environment (XSEDE)
- NSF [ACI-1053575, DMR07-0072N]
YTiO3, as a prototypical Mott insulator, has been the subject of numerous experimental investigations of its electronic structure. The onset of absorption in optical conductivity measurements has generally been interpreted to be due to interband transitions at the fundamental gap. Here we reexamine the electronic structure of YTiO3 using density functional theory with either a Hubbard correction (DFT+U) or a hybrid functional. Interband transitions turn out to be much higher in energy than the observed onset of optical absorption. However, in the case of p-type doping, holes tend to become self-trapped in the form of small polarons, localized on individual Ti sites. Exciting electrons from the occupied lower Hubbard band to the small-polaron state then leads to broad infrared absorption, consistent with the onset in the experimental optical conductivity spectra.
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