NMR study in a half-metallic system, Sr2FeMoO6

First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr2FeReO6 containing various imperfections*

“…[1,2] The Curie temperatures T C of Sr 2 FeMoO 6 and Sr 2 FeReO 6 are found to be fairly high, as high as 415 K and 401 K, respectively, making them potential candidates for industrial applications in magnetoresistive [3] and spintronics [4] devices at room temperature. Besides experimental works, [1,2,[5][6][7][8][9][10][11][12][13] various first-principles methods [1,2,[14][15][16][17][18][19] including the local spin density approximation (LSDA) and the generalized gradient approximation (GGA) have been used to investigate the electronic and magnetic properties of the ordered Sr 2 FeMoO 6 and Sr 2 FeReO 6 . It has been found that at the ground state, the Fe 3+ (3d 5 ) is in the high spin state of S = 5/2 according to Hund's rule, and Mo 5+ (4d 1 ) and Re 5+ (5d 2 ) are highly ionized with valence spin states of S = 1/2 and S = 1, respectively.…”