Key role of antiferrimagnetic states in remagnetization of iron clusters

被引：23

作者：

Gutsev, GL ^{[1
]}

机构：

[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.65.132417

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structure and magnetic properties of the small iron clusters Fe-2, Fe-3, and Fe-4 are studied by the density functional theory with generalized gradient approximation for the exchange-correlation potential for all permitted spin multiplicities. The lower-spin-multiplicity states are found to have antiferro(i)magnetic couplings of the magnetic moments at iron sites. The highest-energy aniferro(i)magnetic states are symmetric (nearly symmetric) with respect to distributions of spin-up and spin-down electrons and represent switching points of magnetization.

引用

页码：1 / 4

页数：4

共 21 条

[1] STRUCTURE AND SPIN IN SMALL IRON CLUSTERS [J].

BALLONE, P ;

JONES, RO .

CHEMICAL PHYSICS LETTERS, 1995, 233 (5-6) :632-638

[2] Homonuclear 3d transition-metal diatomics:: A systematic density functional theory study [J].

Barden, CJ ;

Rienstra-Kiracofe, JC ;

Schaefer, HF .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (02) :690-700

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] MAGNETISM FROM THE ATOM TO THE BULK IN IRON, COBALT, AND NICKEL CLUSTERS [J].

BILLAS, IML ;

CHATELAIN, A ;

DEHEER, WA .

SCIENCE, 1994, 265 (5179) :1682-1684

[5] DENSITY-FUNCTIONAL CALCULATIONS FOR SMALL IRON CLUSTERS - FEN, FEN+, AND FEN- FOR N-LESS-THAN-OR-EQUAL-TO-5 [J].

CASTRO, M ;

SALAHUB, DR .

PHYSICAL REVIEW B, 1994, 49 (17) :11842-11852

[6] Structure, bonding, and magnetism of small Fe-n, Co-n, and Ni-n, clusters, n<=5 [J].

Castro, M ;

Jamorski, C ;

Salahub, DR .

CHEMICAL PHYSICS LETTERS, 1997, 271 (1-3) :133-142

[7] THEORY OF MAGNETIC AND STRUCTURAL ORDERING IN IRON CLUSTERS [J].

CHEN, JL ;

WANG, CS ;

JACKSON, KA ;

PEDERSON, MR .

PHYSICAL REVIEW B, 1991, 44 (12) :6558-6561

[8] Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 -: art. no. 205407 [J].

Diéguez, O ;

Alemany, MMG ;

Rey, C ;

Ordejón, P ;

Gallego, LJ .

PHYSICAL REVIEW B, 2001, 63 (20)

[9]

FRISCH MJ, 1998, COMPUTER CODE GAUSSI

[10] Electronic structure and chemical bonding of 3d-metal dimers ScX, X=Sc-Zn [J].

Gutsev, GL ;

Jena, P ;

Rao, BK ;

Khanna, SN .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (24) :10738-10748

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