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Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V 4+ in CaYAlO 4
Author(s) -
Fu ChuanJi,
Wu ShaoYi,
Wei LiHua,
Zhang ZhiHong,
Hu YueXia
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743495
Subject(s) - orthorhombic crystal system , hyperfine structure , octahedron , chemistry , hamiltonian (control theory) , condensed matter physics , ion , crystallography , physics , atomic physics , crystal structure , mathematical optimization , mathematics , organic chemistry
The spin Hamiltonian parameters ( g ‐factors and the hyperfine structure constants) and the local structure for the orthorhombic V 4+ in CaYAlO 4 are theoretically studied from the perturbation formulas of these parameters for a 3d 1 ion in orthorhombically distorted octahedra. Based on the present studies, this center is explicitly assigned to V 4+ occupying the Al 3+ site, associated with one next‐nearest‐neighbor Mg 2+ replacing the host Al 3+ (i.e. Mg Al ) in the ab ‐plane due to the charge compensation. Since the effective charge of the compensator is negative (− e ), the ligand O 2− intervening in the impurity V 4+ and the Mg Al would undergo a small displacement (≈0.08 Å) towards the central ion because of the electrostatic repulsion. The local structure of this center can be described as elongation of the oxygen octahedron along the c‐ axis and the slight orthorhombic distortion in the perpendicular direction. The theoretical spin Hamiltonian parameters and the optical transitions based on the above local structure show reasonable agreement with the experimental data. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)