Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5490429 | Journal of Magnetism and Magnetic Materials | 2017 | 25 Pages |
Abstract
Full-potential linearized augmented plane wave (FP-LAPW) method is applied to calculate the structural, electronic and magnetic properties of A2BBâ²O6 (A = Ba, Sr) and (BBâ²Â = FeRe, MnMo, and MnRe). The structural properties in cubic phase are studied at optimized volume. Electronic band structures are calculated by using the most efficient modified generalized gradient approximation for both spin-channels. This revealed that these materials have metallic behavior while some revealed half metallic behavior in generalized gradient approximation plus Hubbard parameter (GGA+U). Spin orbit (SO) coupling effects added to GGA+U reveal that all the compounds have semiconducting nature in both spin channels. Density of states shows that valence band has the majority O-2p state character while conduction band is dominated by the Fe/Re, Mn/Mo, and Mn/re-d state. The evaluated magnetic moment shows the utility of these compounds for the spintronics applications of these compounds.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Shabir Ali, Wilayat Khan, G. Murtaza, M. Yaseen, Shahid M. Ramay, Asif Mahmood,