α-PbO2型TiO2电子结构的第一性原理计算

Translated title of the contribution: First-principles calculations of the electronic structure of α-PbO2-type TiO2

Wei Ping Liu*, Xiu Ling Wu, Da Wei Meng, Mei Hua Yu, Hong Chen, Zheng Jie Zhang, Jian Ping Zheng

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

On the basis of first-principle calculations, the cell parameters and electronic structure of α-PbO2-type TiO2 were calculated by using the plane-wave ultra-soft pseudo-potential method in line with the density functional theory (DFT) and with the generalized gradient approximation (GGA). The optimized cell parameters were in good agreement with related experimental data. Electronic structure analysis revealed that α-PbO2-type TiO2 was an indirect wide-band semiconductor with a band gap of 2.47 eV, lager than the anatase TiO2 band gap, which may be caused by lower crystal symmetry, the average longer Ti-O band length and the weaker extent of mixing of the Ti3d and O2p orbits of high-pressure orthorhombic α-PbO2-type TiO2. It was theoretically suggested that photocatalytic effect of α-PbO2-type TiO2 was not as good as that of anatase TiO2.

Translated title of the contributionFirst-principles calculations of the electronic structure of α-PbO2-type TiO2
Original languageChinese
Pages (from-to)14-18
Number of pages5
JournalKuangwu Yanshi/ Journal of Mineralogy and Petrology
Volume28
Issue number3
Publication statusPublished - Sep 2008
Externally publishedYes

Keywords

  • α-PbO-type TiO
  • Electronic structure
  • First principles
  • High-pressure phase

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