Ab-initio LSDA Study of the Electronic States of Nano Scale Layered LaCoO3/Mn Compound: Hubbard Parameter Optimization
الموضوعات : فصلنامه نانوساختارهای اپتوالکترونیکی
S. Javad Mousavi
1
(Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran.)
الکلمات المفتاحية: DFT, Perovskite, Electronic properties, LSDA+U, Bandgap,
ملخص المقالة :
Influences of spin polarization on the electronic traits of undoped and Mndoped
LaCoO3 nano scale layers in the rhombohedral phase have been investigated in
this paper. First, we employed the local density approximation (LDA) method with the
generalized gradient approximation (GGA) under density functional theory (DFT). The
calculated results did not show an appropriate consistency with experimental values.
Knowing the presence of 3d orbitals in Co atom, to taking account the strong
localization of electrons, we used the local spin density approximation plus a Hubbardlike
term (LSDA+U). Calculations were performed using different U values at low
temperature and the obtained results showed high consistency with the experimental
valuesand the optimum results were obtained for U=1.The calculated band structures
along with the partial densities of states (PDOS) shows the nonmagnetic nature of
LaCoO3 at low temperatures. Also, adding Mn has a significant effect on the electronic
properties of LaCoO3. It was revealed that Mn changes the nonmagnetic characteristic
of the compound to the magnetic feature.The bandgap values for spin up (SU) and spin
down (SD) states have been calculated 0.9 eV and 1.2 eV, respectively and both states
have direct bandgap.
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