TY - JOUR
T1 - Study of the half-metallic materials double perovskites Sr 2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations
AU - Liu, Y. P.
AU - Fuh, H. R.
AU - Wang, Y. K.
N1 - Funding Information:
The calculations were carried out at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge resource support from the Computational Materials Research Focus Group (CMRFG) and financial supports from the Dr. Chun-Yen Chang and the Center for General Education of National Normal University . The authors would also like to thank the National Center for High-performance Computing for computer time and use of their facilities.
PY - 2013
Y1 - 2013
N2 - Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.
AB - Based on the density functional theory calculations, the structural optimization, magnetic stable phase, and electronic structure of the double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) were investigated with full structural optimization by using the generalized gradient approximation (GGA) and by adding the correlation effect (GGA+U). The results indicate that all compounds can be stable half- metallic ferromagnetic materials in the GGA(+U) scheme with a spin splitting eg band of the B ion, which causes half-metallicity at the Fermi level except Sr 2ZnCoO6 becomes a conductor in GGA+U scheme. We suggest that the double exchange interaction dominates the half metallicity and magnetism in these materials.
KW - Double perovskites structure
KW - First-principle density functional theory
KW - Half-metallic material
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U2 - 10.1016/j.jmmm.2013.04.023
DO - 10.1016/j.jmmm.2013.04.023
M3 - Article
AN - SCOPUS:84885123512
SN - 0304-8853
VL - 341
SP - 25
EP - 29
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
ER -