Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

被引：65

作者：

Sahoo, Sanjubala ^{[1
,6
]}

Hucht, Alfred ^{[1
,6
]}

Gruner, Markus E. ^{[1
,6
]}

Rollmann, Georg ^{[1
,6
]}

Entel, Peter ^{[1
,6
]}

Postnikov, Andrei ^{[2
]}

Ferrer, Jaime ^{[3
]}

Fernandez-Seivane, Lucas ^{[3
]}

Richter, Manuel ^{[4
]}

Fritsch, Daniel ^{[4
]}

Sil, Shreekantha ^{[5
]}

机构：

[1] Univ Duisburg Essen, Fac Phys, D-47048 Duisburg, Germany

[2] Paul Verlaine Univ Metz, LPMD, F-57078 Metz, France

[3] Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain

[4] IFW Dresden EV, D-01171 Dresden, Germany

[5] Visva Bharati Univ, Dept Phys, Santini Ketan 731235, W Bengal, India

[6] Univ Duisburg Essen, Ctr Nanointegrat CeNIDE, D-47048 Duisburg, Germany

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 05期

关键词：

MAGNETOCRYSTALLINE ANISOTROPY ENERGY; TRANSITION-METAL CLUSTERS; NONCOLLINEAR MAGNETISM; 1ST-PRINCIPLES; COBALT; SYMMETRY; IRON; SPIN; PSEUDOPOTENTIALS; APPROXIMATION;

D O I：

10.1103/PhysRevB.82.054418

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have undertaken theoretical studies of spin and orbital magnetic moments as well as magnetic anisotropy energies for M-13 (M = Fe, Co, Ni) and M13Ptn (n = 3,4,5,20) clusters including the spin-orbit coupling in the framework of density functional theory. For all M-13 clusters considered we find tendencies for small structural distortions which can be characterized by either Jahn-Teller (JT) or Mackay transformations (MT). The magnetic anisotropy energy (MAE) along with the spin and orbital moments are calculated for M-13 icosahedral clusters and the angle-dependent energy differences are modeled using a Neel model with local anisotropies. From our studies, the MAE for JT-distorted M-13 clusters are found to be larger relative to the MT clusters and more than two orders of magnitude larger compared to the corresponding bcc or fcc bulk values. In addition, we demonstrate for one example that Pt capping may further enhance the MAE compared to the uncapped JT- and the Mackay-distorted Fe-13 cluster.

引用

页数：14

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