Shape-Dependent Magnetic Moment and Formation Energy of Fe Heterostructures on Cu(111): An Ab initio Study

被引：8

作者：

Choi, Heechae ^{[1
]}

Chung, Yong-Chae ^{[1
]}

机构：

[1] Hanyang Univ, Dept Mat Sci & Engn, Seoul 133791, South Korea

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS | 2010年 / 49卷 / 06期

关键词：

ULTRATHIN FILMS; ANISOTROPY; EVOLUTION; SURFACE; ATOMS; IRON;

D O I：

10.1143/JJAP.49.06GH14

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Shape-dependent magnetic moment and island formation energy of Fe adatoms on a Cu(111) surface were systematically investigated using the density functional theory based first-principles calculations. The calculated formation energy of a Fe nanoisland was linearly proportional to the number of Fe-Fe bondings within the island, regardless of the number of Fe atoms or the shape. The magnetic moments of Fe nanoisland atoms were determined by two key factors, the numbers of Fe-Fe bondings and the angles between the Fe-Fe bondings. The magnetic moment of the Fe atom that had the highest number of Fe-Fe bondings was the minimum in all the island models. Through the analysis of the decomposed Fe 3d-electron density of states, we found that the shape-dependency of Fe heterostructures magnetism on Cu(111) results from the preference of Fe atoms to fill certain 3d-electron orbitals according to the Fe-Fe bonding angles. (C) 2010 The Japan Society of Applied Physics

引用

页码：06GH141 / 06GH144

页数：4

共 21 条

[1] Electronic and atomic structure, and magnetism of transition-metal clusters [J].

Alonso, JA .

CHEMICAL REVIEWS, 2000, 100 (02) :637-677

[2] Magnetic Anisotropy and Magnetization Dynamics of Individual Atoms and Clusters of Fe and Co on Pt(111) [J].

Balashov, T. ;

Schuh, T. ;

Takacs, A. F. ;

Ernst, A. ;

Ostanin, S. ;

Henk, J. ;

Mertig, I. ;

Bruno, P. ;

Miyamachi, T. ;

Suga, S. ;

Wulfhekel, W. .

PHYSICAL REVIEW LETTERS, 2009, 102 (25)

[3] Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects [J].

Baletto, F ;

Ferrando, R .

REVIEWS OF MODERN PHYSICS, 2005, 77 (01) :371-423

[4] Formation of low-temperature self-organized nanoscale nickel metal islands [J].

Carey, JD ;

Ong, LL ;

Silva, SRP .

NANOTECHNOLOGY, 2003, 14 (11) :1223-1227

[5] Electronic structures and atomic surface diffusion in Cr/Fe(001) and Fe/Cr(001) systems: First-principles study [J].

Choi, Heechae ;

Yi, Sung-Chul ;

Chung, Yong-Chae .

JAPANESE JOURNAL OF APPLIED PHYSICS, 2008, 47 (06) :5076-5078

[6] Magnetic properties of single atoms of Fe and Co on Ir(111) and Pt(111) [J].

Etz, C. ;

Zabloudil, J. ;

Weinberger, P. ;

Vedmedenko, E. Y. .

PHYSICAL REVIEW B, 2008, 77 (18)

[7]

Furthmuller J, 2001, Vienna ab-initio simulation package

[8] Structural and magnetic isomers of small Pd and Rh clusters:: an ab initio density functional study [J].

Futschek, T ;

Marsman, M ;

Hafner, J .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (38) :5927-5963

[9] Giant magnetic anisotropy of single cobalt atoms and nanoparticles [J].

Gambardella, P ;

Rusponi, S ;

Veronese, M ;

Dhesi, SS ;

Grazioli, C ;

Dallmeyer, A ;

Cabria, I ;

Zeller, R ;

Dederichs, PH ;

Kern, K ;

Carbone, C ;

Brune, H .

SCIENCE, 2003, 300 (5622) :1130-1133

[10]

Lazarovits B, 2004, J MAGN MAGN MATER, V272, P1658, DOI 10.1016/j.jmmm.2003.12.349

← 1 2 3 →