Density functional calculations on small bimetallic magnetic clusters

被引：35

作者：

Dennler, S ^{[1
]}

Ricardo-Chavez, JL

Morillo, J

Pastor, GM

机构：

[1] CNRS, Ctr Elaborat Mat & Etud Struct, F-31055 Toulouse, France

[2] Univ Toulouse 3, Phys Quant Lab, CNRS, F-31062 Toulouse, France

来源：

EUROPEAN PHYSICAL JOURNAL D | 2003年 / 24卷 / 1-3期

关键词：

D O I：

10.1140/epjd/e2003-00130-9

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Structural and magnetic properties of small bimetallic clusters like CoMRhN, NiNaN, and NiCuN are determined in the framework of a generalized gradient-corrected approximation to density functional theory. The role of magnetism on the most stable structure and on the energy differences among the low-lying isomers is quantified by comparing magnetic and non-magnetic solutions of the Kohn-Sham equations. The correlation between structure, chemical order, and environment-dependent magnetic properties is discussed.

引用

页码：237 / 240

页数：4

共 28 条

[1] LOCALIZED MAGNETIC STATES IN METALS [J].

ANDERSON, PW .

PHYSICAL REVIEW, 1961, 124 (01) :41-&

[2] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[3] 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

[4] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[5] 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

[6] Magnetic and electronic properties of rhodium clusters [J].

Chien, CH ;

Blaisten-Barojas, E ;

Pederson, MR .

PHYSICAL REVIEW A, 1998, 58 (03) :2196-2202

[7]

CHRETIEN S, 2001, ATOMIC CLUSTERS NANO, P107

[8] EXPERIMENTAL-OBSERVATION OF MAGNETISM IN RHODIUM CLUSTERS [J].

COX, AJ ;

LOUDERBACK, JG ;

BLOOMFIELD, LA .

PHYSICAL REVIEW LETTERS, 1993, 71 (06) :923-926

[9] Structure and properties of cobalt clusters up to the tetramer: A density-functional study [J].

Jamorski, C ;

Martinez, A ;

Castro, M ;

Salahub, DR .

PHYSICAL REVIEW B, 1997, 55 (16) :10905-10921

[10]

JINLONG Y, 1994, PHYS REV B, V50, P11

← 1 2 3 →