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Zeitschrift für Naturforschung A Contents Vol. 69a (2014)

Z. Naturforsch. 69a, 606 – 610 (2014)

doi:10.5560/ZNA.2014-0057

Spin-Hamiltonian Parameters of Gd³⁺ Ion in the Room Temperature Tetragonal Phase of BaTiO₃

Wei-Qing Yang^1,2 and Wen-Chen Zheng³

¹Key Laboratory of Advanced Technologies of Materials (Ministry of Education), School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China

²State Key Laboratory of Electronic Thin films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054, China

³Department of Material Science, Sichuan University, Chengdu, China

Received April 24, 2014 / revised July 10, 2014 / published online August 27, 2014

Reprint requests to: W.-Q. Y.; E-mail: wqyang@home.swjtu.edu.cn

The spin-Hamiltonian parameters (g factors g_∥, g_⊥, and zero-field splittings b₂⁰, b₄⁰, b₄⁴, b₆⁰, b₆⁴) of the 4f⁷ Gd³⁺ ion in the tetragonal phase of a BaTiO₃ crystal are calculated through the diagonalization (of energy matrix) method based on the one-electron crystal field mechanism. In the calculations, the crystal field parameters are estimated from the superposition model with the structural data of the studied crystal. It is found that by using three adjustable intrinsic parameters A̅_k(R₀) (k = 2, 4, 6) in the superposition model, the seven calculated spin-Hamiltonian parameters are in good agreement with the experimental values, suggesting that the diagonalization method based on one-electron crystal field mechanism is effective in the studies of spin-Hamiltonian parameters for 4f⁷ ions in crystals.

Key words: Electron Paramagnetic Resonance; Spin-Hamiltonian Parameters; Crystal Field Theory; Gd³⁺; BaTiO₃.

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