Investigations of the spin-Hamiltonian parameters and tetragonal compression due to the static JahnTeller effect for Cr~5 center in cubic SrTiO_3 crystal

Yang Y.-G.; Zheng W.-C.; Su P.; Yang W.-Q.

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Investigations of the spin-Hamiltonian parameters and tetragonal compression due to the static JahnTeller effect for Cr~5 center in cubic SrTiO_3 crystal

机译：立方SrTiO_3晶体中Cr〜5中心的静态JahnTeller效应引起的自旋哈密顿参数和四方压缩研究

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By using the distortion model that the tetragonal site symmetry of Cr ~5 in cubic phase of SrTiO_3 originates from the static JahnTeller effect, the spin-Hamiltonian parameters (g factors g_(||), g_⊥ and hyperfine structure constants A_(||), A _⊥) of this tetragonally compressed Cr~5 center in SrTiO_3 are calculated from the high-order perturbation formulas based on a two-mechanism model. In the model, not only the contribution to spin-Hamiltonian parameters due to the crystal-field mechanism, but also that due to the charge-transfer mechanism (which is omitted in the extensively used crystal-field theory) are included. The calculated results are in reasonable agreement with the experimental values. The tetragonal compression (characterized by ΔR=R_⊥-R_(||), where R _⊥ and R_(||) denote the metalligand distances perpendicular to and parallel with the C_4 axis) of Cr~5 center is also obtained from the calculation. The results (including the tetragonal compression and the relative importance of the charge-transfer mechanism) are discussed.

机译：通过使用变形模型，即SrTiO_3立方相中Cr〜5的四方对称性源自静态JahnTeller效应，自旋哈密顿参数（g因子g_（||），g_⊥和超精细结构常数A_（||）），根据基于二元机理模型的高阶摄动公式，计算出SrTiO_3中此Cr〜5中心压缩的Cr〜5中心的A_⊥）。在该模型中，不仅包括由于晶体场机制对自旋哈密顿参数的贡献，而且还包括由于电荷转移机制（在广泛使用的晶体场理论中被省略）的贡献。计算结果与实验值基本吻合。 Cr〜5中心的四方压缩（以ΔR=R_⊥-R_（||为特征，其中R_⊥和R_（||）表示垂直和平行于C_4轴的金属配体距离）也可以从Cr〜5中心获得。计算。讨论了结果（包括四边形压缩和电荷转移机制的相对重要性）。

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《Physica, B. Condensed Matter》 |2010年第23期|共4页
作者
Yang Y.-G.; Zheng W.-C.; Su P.; Yang W.-Q.;
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Cr ~5; Defect structure; Electron paramagnetic resonance; JahnTeller effect; SrTiO_3;

机译：Cr〜5;缺陷结构;电子顺磁共振;JahnTeller效应;SrTiO_3;

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1. Investigations of the spin-Hamiltonian parameters and tetragonal compression due to the static JahnTeller effect for Cr~5 center in cubic SrTiO_3 crystal [J] . Yang Y.-G., Zheng W.-C., Su P., Physica, B. Condensed Matter . 2010,第23期

机译：立方SrTiO_3晶体中Cr〜5中心的静态JahnTeller效应引起的自旋哈密顿参数和四方压缩研究
2. Defect model and spin-Hamiltonian parameters for the tetragonal Nd ~(3+) center in the tetragonal phase of SrTiO_3 crystal [J] . Yang W.-Q., Zheng W.-C., Su P., Physica, B. Condensed Matter . 2011,第4期

机译：SrTiO3晶体四方相的四方和〜（3+）中心的缺陷模型和自旋哈密顿参数
3. Studies of the spin-Hamiltonian parameters and defect structures for the tetragonal and cubic Yb~(3+) centers in AgCl crystal [J] . Zheng W.-C., Liu H.-G., Su P., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2011,第Null期

机译：AgCl晶体中四方和立方Yb〜（3+）中心的自旋哈密顿参数和缺陷结构的研究
4. Quantum-chemical study of excitons in tetragonal BaTiO_3 and SrTiO_3 crystals [C] . Ricardo Viteri, Luis Miguel Procel, Francisco Tipan, Conference on Advanced Organic and Inorganic Optical Materials Aug 19-22, 2002 Riga, Latvia . 2002

机译：四方晶BaTiO_3和SrTiO_3晶体中激子的量子化学研究
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机译：有限变形F.C.C.的理论研究通道模压缩测试中的晶体（表面，中心，立体）
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机译：金属间化合物的二十面体准晶体是三种立方晶体的二十面体孪晶由大（约5000原子）的二十面体配合物（以立方体心或立方面心排列）或更小（约1350原子）的二十面体配合物组成。 β钨排列
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机译：等效参数化中的最大轴向参数晶体场四方和立方对称的哈密顿量
8. Dislocation Barrier Interactions in Cubic Crystals. Volume II. Extended Dislocation Barriers on (112) Planes in Anisotropic Body-Centered Cubic Crystals (Study of the Theory of Phenomena) [R] . Teutonico, L. J. 1967

机译：立方晶体中的位错势垒相互作用。第二卷。各向异性体心立方晶体（112）平面上的扩展位错障碍（现象理论研究）

Investigations of the spin-Hamiltonian parameters and tetragonal compression due to the static JahnTeller effect for Cr~5 center in cubic SrTiO_3 crystal

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