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- Title
Electronic Structure and Half-Metallic Character in SrCoB′O (B′ = Mo, Re) Materials.
- Authors
Bonilla, Marcela; Landínez Téllez, David; Roa-Rojas, Jairo; Arbey Rodríguez, J.; Fajardo, Fabio
- Abstract
We report several ab initio calculations performed for SrCoB′O (B′ = Mo, Re) by means of the Density Functional Theory and the Linearized Augmented Plane Waves method with spin polarization. For the calculations, the exchange and correlation potentials were included through the local density LDA+U approximation with B3PW91. Density of states (DOS) study was carried out considering both up and down spin polarizations by the Generalized Gradient Approximation (GGA). From the Murnaghan state equation, we calculate the cell dimensions that minimize the total energy. Our results of DOS calculations show that the SrCoMoO material presents a metallic behavior, while SrCoReO reveals a half-metallic nature with conductor behavior for the spin down orientation and semiconducting feature for spin up channel. It was observed close to Fermi level that the low-energy spin down states of Co are responsible by the majority contribution to conduction band. The calculated effective cell magnetic moment of the SrCoReO compound evidences a value 2.02 μ, which is close to an integer number as expected for a half-metallic material.
- Subjects
STRONTIUM compounds; PLANE wavefronts; DENSITY of states; ELECTRIC properties of metals; SEMICONDUCTORS; MAGNETIC moments
- Publication
Journal of Superconductivity & Novel Magnetism, 2013, Vol 26, Issue 6, p2307
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-012-1419-2