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Theoretical investigations of spin‐Hamiltonian parameters for Ru 3+ ions in rutile (TiO 2 ) crystal
Author(s) -
He Lv,
Zheng WenChen
Publication year - 2009
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.200844144
Subject(s) - hyperfine structure , zeeman effect , rutile , ion , hamiltonian (control theory) , crystallography , chemistry , crystal (programming language) , atomic physics , physics , quantum mechanics , magnetic field , mathematical optimization , mathematics , organic chemistry , computer science , programming language
In this paper, we present two diagonalization of energy matrix methods (DEM‐I and DEM‐II) to calculate the spin‐Hamiltonian (SH) parameters of the low‐spin d 5 configuration (with the ground state 2 T 2 and spin S = 1/2) in rhombic symmetry. The x ‐ and y ‐axes in which SH parameters are expressed are taken along the bisectors of the angles between metal‐ligand bonds in crystals e.g., rutile‐type crystals. In DEM‐I, the Hamiltonian related to energy matrix within the 2 T 2 term does not contain the Zeeman interaction and hyperfine interaction, whereas in DEM‐II, it does. Based on the two methods, the SH parameters ( g factors g i , hyperfine structure constants 99 A i and 101 A i , where i = x , y , z ) of Ru 3+ (4d 5 ) ions in TiO 2 are calculated. The results from both methods coincide and are also in reasonable agreement with the experimental values. So, both methods are reliable for prediction of SH parameters for the low‐spin d 5 ions in crystals. The signs of hyperfine structure constants A i are also suggested from the calculations. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)