Theoretical study of local lattice structure of Mn in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series |
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Authors: | Mei-Ling Duan Jin-Hong Li |
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Institution: | a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China b International Centre for Materials Physics, Academia Sinica, Shenyang 110016, China |
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Abstract: | A theoretical method for investigating the inter-relation between the molecular structure and electronic structure has been established on the basis of the 252×252 complete energy matrices for a 3d5 configuration ion in a tetragonal ligand field. By means of this method, which is independent of the X-ray diffraction, the local structure of the paramagnetic Mn2+ ion in perovskite fluorides A2MF4 (A=K, Rb; M=Zn, Mg, Cd) are determined directly by analyzing the EPR spectrum of octahedral Mn2+ center in A2MF4 crystals and the optical absorption spectrum of the (MnF6)4− cluster. It is shown that, comparing with the octahedral cubic structure, the local micro-structure in the vicinity of Mn2+ displays an elongated distortion when and a compressed distortion when , and ΔR vs. as well as ΔR vs. in the distortion region is, respectively, approximately linear. Simultaneously, the theoretical zero-field-splitting parameters , and are in good agreement with the experimental values. |
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Keywords: | 75 10 Dg 76 30 &minus v |
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