Abstract: We report the electronic structure and optical
properties of NdF3 compound. Our calculations are based on density
functional theory (DFT) using the full potential linearized augmented
plane wave (FPLAPW) method with the inclusion of spin orbit
coupling. We employed the local spin density approximation (LSDA)
and Coulomb-corrected local spin density approximation, known for
treating the highly correlated 4f electrons properly, is able to
reproduce the correct insulating ground state. We find that the
standard LSDA approach is incapable of correctly describing the
electronic properties of such materials since it positions the f-bands
incorrectly resulting in an incorrect metallic ground state. On the
other hand, LSDA + U approximation, known for treating the highly
correlated 4f electrons properly, is able to reproduce the correct
insulating ground state. Interestingly, however, we do not find any
significant differences in the optical properties calculated using
LSDA, and LSDA + U suggesting that the 4f electrons do not play a
decisive role in the optical properties of these compounds. The
reflectivity for NdF3 compound stays low till 7 eV which is
consistent with their large energy gaps. The calculated energy gaps
are in good agreement with experiments. Our calculated reflectivity
compares well with the experimental data and the results are analyzed
in the light of band to band transitions.
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.