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Magnetic Properties of NiO and MnO by LSDA+U

Authors: Chewa Thassana, Wicharn Techitdheera


The spin (ms) and orbital (mo) magnetic moment of the antiferromagnetic NiO and MnO have been studied in the local spin density approximation (LSDA+U) within full potential linear muffin-tin orbital (FP-LMTO method with in the coulomb interaction U varying from 0 to 10eV, exchange interaction J, from 0 to 1.0eV, and volume compression VC in range of 0 to 80%. Our calculated results shown that the spin magnetic moments and the orbital magnetic moments increase linearly with increasing U and J. While the interesting behaviour appears when volume compression is greater than 70% for NiO and 50% for MnO at which ms collapses. Further increase of volume compression to be at 80% leads to the disappearance of both magnetic moments.

Keywords: spin-orbital magnetic moment, Coulomb interaction U and exchange interaction J, volume compression VC, LSDA+U.

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