Electronic and magnetic properties of bimetallic L10 cuboctahedral clusters by means of fully relativistic density-functional-based calculations

被引：24

作者：

Cuadrado, R. ^{[1
]}

Chantrell, R. W. ^{[1
]}

机构：

[1] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 22期

关键词：

FEPT NANOPARTICLE ARRAYS; ANISOTROPY; SPIN; PSEUDOPOTENTIALS; FILMS; MEDIA; MODEL; APPROXIMATION; BIOMEDICINE; SIMULATION;

D O I：

10.1103/PhysRevB.86.224415

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By means of density functional theory and the generalized gradient approximation, we present a structural, electronic, and magnetic study of FePt-, CoPt-, FeAu-, and FePd-based L1(0) ordered cuboctahedral nanoparticles, with total numbers of atoms N-tot = 13, 55, 147. After a conjugate gradient relaxation, the nanoparticles retain their L1(0) symmetry, but the small displacements of the atomic positions tune the electronic and magnetic properties. The value of the total magnetic moment stabilizes as the size increases. We also show that the magnetic anisotropy energy (MAE) depends on the size as well as the position of the Fe-atomic planes in the clusters. We address the influence on the MAE of the surface shape, finding a small in-plane MAE for (Fe, Co)(24)Pt-31 nanoparticles. DOI: 10.1103/PhysRevB.86.224415

引用

页数：9

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