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Vol.52, No.12, 1025 ~ 1030, 2014
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| Title |
| Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations |
| 오민욱 Min Wook Oh , 강태구 Tae Gu Kang , 류병기 Byung Ki Ryu , 이지은 Ji Eun Lee , 주성재 Sung Jae Joo , 김봉서 Bong Seo Kim , 민복기 Bok Ki Min , 이희웅 Hee Woong Lee , 박수동 Su Dong Park |
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| Abstract |
| Electronic structures and X-ray absorption spectra of rutile TiO2 were obtained with the first- principles calculation. Density of states, charge density and differential charge density were obtained, from which charge transfer characteristics between Ti and O was well confirmed. Direct and indirect band gap of 1.99 and 2.03 eV were evaluated, respectively. X-ray absorption spectra of rutile TiO2 was also calculated, in which the gap between main peaks was comparable with experiment. From band structure calculations, anisotropic electrical transport properties were expected, which was in good agreement with experiment. |
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| Key Words |
| oxides, powder processing, electrical properties, computer simulation, TiO2 |
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