The Coulomb Interaction and Volume Compression Effect on Spin and Orbital Magnetic Moment of NiO
This calculation focuses on the effect of the Coulomb interaction U and the volume compression (VC) on both spin (m s) and orbital (m o) magnetic moment of NiO by using the local spin density approximation plus the Coulomb interaction (LSDA+U) method within full potential linear muffin-tin orbital (FP-LMTO). Our calculated results indicated that both spin and orbital magnetic moment strongly correlated to U and VC. The relevant results exhibited the increasing spin and orbital magnetic moments with increasing Coulomb interaction and decreasing volume compression. The interesting behavior appears when volume compression is greater than 70% at which m s collapses whereas m o linearly decreases. Further increase of volume compression to be at 80% leads to the disappearance of both magnetic moments. The present results exhibit the good correspondence to the experimental data at the normal pressure and U value of 6 eV.
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Document Type: Research Article
Publication date: 2011-12-01
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