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Studies on the local structures and spin Hamiltonian parameters for the rhombic Nb4+ centers in MO2 (M = Sn, Ti and Ge) crystals

Published online by Cambridge University Press:  28 January 2011

Z.-H. Zhang ,
S.-Y. Wu ,
P. Xu ,
L.-L. Li  and
S.-X. Zhang
Z.-H. Zhang
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
S.-Y. Wu*
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang, 110016, P.R. China
P. Xu
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
L.-L. Li
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
S.-X. Zhang
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
*
[email protected]
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Abstract

The local structures and the spin Hamiltonian parameters for the substitutional Nb4+ centers in MO2 (M = Sn, Ti and Ge) crystals are theoretically studied using the perturbation formulas of these parameters for a 4d1 ion in a rhombically compressed octahedron. The above Nb4+ centers are found to experience the Jahn-Teller distortions, characteristic of the relative axial compressions (~ 0.01–0.02 Å) and the non-axial (planar) angular increases (~ 3°). As a result, the ligand octahedra are transformed from original elongation on host tetravalent cation sites to compression in the impurity centers, with additional non-axial distortions smaller than those in the hosts. The influences of the Jahn-Teller distortions and the ligand orbital contributions are also analyzed.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 53 , Issue 2 , February 2011 , 20902
Copyright
© EDP Sciences, 2011

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