TY - JOUR
T1 - Investigation of possible half-metal material on double perovskites Sr 2BBO 6 (B, B=3d transition metal) using first-principle calculations
AU - Liu, Y. P.
AU - Chen, S. H.
AU - Tung, J. C.
AU - Wang, Y. K.
PY - 2012/6
Y1 - 2012/6
N2 - We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.
AB - We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr 2BB′O 6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGAU approaches, where U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr 2ScCrO 6, Sr 2TiCrO 6, Sr 2MnCrO 6, Sr 2ZnMnO 6 and Sr 2ZnFeO 6.
KW - A. Half-metal materials
KW - C. Double perovskites
KW - E. First-principle calculations
UR - http://www.scopus.com/inward/record.url?scp=84860306581&partnerID=8YFLogxK
U2 - 10.1016/j.ssc.2012.01.051
DO - 10.1016/j.ssc.2012.01.051
M3 - 文章
AN - SCOPUS:84860306581
SN - 0038-1098
VL - 152
SP - 968
EP - 973
JO - Solid State Communications
JF - Solid State Communications
IS - 11
ER -