We study the structural,
electronic, and magnetic properties of
the antiferromagnetic-layered oxyarsenide (LaO)MnAs system from the
first-principle calculation. The increasing Hubbard energy (U) in the Mn 3d orbital induces the increasing local-symmetry
distortions (LSDs) in MnAs4 and OLa4 tetrahedra.
The LSD in MnAs4 tetrahedra is possibly promoted by the
second-order Jahn–Teller effect in the Mn 3d orbital. Furthermore,
the increasing U also escalates the bandgap (E
g) and the magnetic moment of Mn (μMn). The value of U = 1 eV is the most appropriate
by considering the structural properties. This value leads to E
g and μMn of 0.834 eV and 4.31
μB, respectively. The calculated μMn is lower than the theoretical value for the high-spin state of Mn
3d (5 μB) due to the hybridization between Mn 3d
and As 4p states. However, d
xy
states
are localized and show the weakest hybridization with valence As 4p
states. The Mott-insulating behavior in the system is characterized
by the E
g transition between the valence
and conduction d
zx
/d
zy
states. This work shows new physical insights for advanced
functional device applications, such as spintronics.
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