Lattice dynamics and dielectric properties of TiO2 anatase: A first-principles study

被引：157

作者：

Mikami, M ^{[1
]}

Nakamura, S

Kitao, O

Arakawa, H

机构：

[1] Mitsubishi Chem Corp, Sci & Technol Res Ctr, Aoba Ku, 1000 Kamoshida Cho, Yokohama, Kanagawa 2278502, Japan

[2] Natl Inst Adv Ind Sci & Technol, Tsukuba Cent 5, Photoreact Control Res Ctr, Tsukuba, Ibaraki 3058565, Japan

[3] Univ Tokyo, Grad Sch Engn, Dept Chem Syst Engn, Bunkyo Ku, Tokyo 1138656, Japan

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.66.155213

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Lattice vibrations and dielectric properties of the anatase phase of titanium dioxide are investigated from a theoretical perspective. A first-principles pseudopotential band calculation based on density-functional perturbation theory is performed to evaluate normal vibrations, dielectric tensors, and Born effective charges. The present theoretical predictions agree with experimental values overall. Born effective charge tensor elements appear anomalously large, as in the rutile phase, with a larger anisotropy of oxygen. Dielectric permittivity tensors are also discussed in comparison with those of rutile.

引用

页码：1 / 6

页数：6

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