Ni基金属间化合物第性原理研究-物理学报.PDF

Acta Phys. Sin. Vol. 61, No. 6 (2012) 067501 Ni * † ( , 621010 ) ( 2011 4 8 ; 2011 6 21 ) (R)- (T) . , , (LSDA), Ni Nd B 13 3 2 , . , Ni Nd B . LSDA 13 3 2 , Nd Ni, B , Ni Ni . Nd-Ni , 8.4329 µB , Nd , Nd-4f, Ni-3p, Nd-5p . : , , , PACS: 75.10.−b, 75.50.−y 1 2 Ni Nd B P 6/mmm, Nd Ni 13 3 2 , [1−3] (R)- CeCo B Ce Co Ni Nd B . 4 13 3 2 (T) [1−4] , Ni4NdB , . [9], ( 1), Ni NdB 4 RNi4B Ku´zma [5] Ce ˚ 4CoB . a = 5.005 A , B 16.6 at.% R-M -B ˚ ˚ ˚ (1 A = 0.1 nm), b = 5.005 A, c = 10.904 A, α = R1+nM5+3nB2n , β = 90◦ ◦ , γ = 120 . CeCo B[6] . Hermes[7] 4 RERhZn (RE = La, Ce, Pr, Nd) , CeRhZn , PrRhZn NdRhZn . . Ni Nd B 13 3 2 , CeCo4B [8], , , 1 Ni13Nd3B2 18 . ,