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Electronic band structure of LaCoO3/Y/Mn compounds
- Source :
-
Physica B . Feb2013, Vol. 410, p112-119. 8p. - Publication Year :
- 2013
-
Abstract
- Abstract: Spin polarization effects on electronic properties of pure LaCoO3 and doped compounds (La0.5Y0.5CoO3, LaCo0.5Mn0.5O3) in the rhombohedral phase have been studied. We have employed the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA+U) under density functional theory (DFT). The calculated band structures along with total as well as partial densities of states reveal that Y and Mn impurities have a significant effect on the structural and electronic properties of LaCoO3. It is found that Mn alters insulating behavior of this compound to the half metallic for spin up state. Obtained results show that the magnetic moment for the Co-3d state is near 3.12μ B in LaCoO3 compound which increases and decreases with addition of Y and Mn dopants respectively. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09214526
- Volume :
- 410
- Database :
- Academic Search Index
- Journal :
- Physica B
- Publication Type :
- Academic Journal
- Accession number :
- 84764837
- Full Text :
- https://doi.org/10.1016/j.physb.2012.11.002