The local geometry for two Mn2+ paramagnetic centers Mn2+ (A) and Mn2+ (B) in alpha-LiIO3 are estimated by studying their zero-field splittings from the microscopic spin-orbit coupling mechanism. It is found that to reach a good fit of zero-field splitting between calculation and experiment, the O2- ions between the Mn2+ ion and Li+ vacancy (V-Li) should be displaced away from the V-Li by about 0.031 nm for center Mn2+(A) and by about 0.025 nm for center Mn2+ (B). The displacement direction is in agreement with the expectation based on the electrostatic interaction. The calculated results are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.
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sichuan univ, dept mat sci, chengdu 610064, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zheng, wc (reprint author), sichuan univ, dept mat sci, chengdu 610064, peoples r china
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