Modeling zero-field splitting parameters for dopant Mn2+ and Fe3+ ions in anatase TiO2 crystal using superposition model analysis

被引：53

作者：

Acikgoz, Muhammed ^{[1
]}

Gnutek, Pawel ^{[2
]}

Rudowicz, Czeslaw ^{[2
]}

机构：

[1] Bahcesehir Univ, Fac Art & Sci, Istanbul, Turkey

[2] W Pomeranian Univ Technol, Modeling Spect Grp, Inst Phys, PL-70310 Szczecin, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 524卷

关键词：

EPR; TRANSITION; OXIDES;

D O I：

10.1016/j.cplett.2011.12.042

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The local environment around Fe3+ and Mn2+ ions doped into anatase TiO2 crystal is investigated and interpretation of EPR data, suggesting remote charge compensation, is provided. Using superposition model, the zero-field splitting (ZFS) parameters are modeled for Fe3+ and Mn2+ at the substitutional Ti4+ and interstitial sites (D-2d). Several approaches are used to match the modeled b(2)(0) ZFS parameter with experimental values and thus to discriminate between various structural models. Theoretical predictions of the b(4)(q) parameters are also provided and tentative matching with experimental data is considered. The feasible values of the structural distortion parameters are predicted. The uniqueness and thus reliability of the predicted ZFS and distortion parameters are discussed. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：49 / 55

页数：7

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