Abstract: This calculation focus on the effect of exchange
interaction J and Coulomb interaction U on spin magnetic moments
(ms) of MnO 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
the spin magnetic moments correlated to J and U. The relevant
results exhibited the increasing spin magnetic moments with
increasing exchange interaction and Coulomb interaction.
Furthermore, equations of spin magnetic moment, which h good
correspondence to the experimental data 4.58μB, are defined ms =
0.11J +4.52μB and ms = 0.03U+4.52μB. So, the relation of J and U
parameter is obtained, it is obviously, J = -0.249U+1.346 eV.
Abstract: 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.