Entel, Peter; Gruner, Markus Ernst; Hucht, Alfred; Meyer, Ralf; Rollmann, Georg; Sahoo, Sanjubala; Nayak, Sanjeev:
Simulating structure, magnetism and electronic properties of monoatomic, binary and ternary transition metal nanoclusters
In: Mesoscopic, nanoscopic, and macroscopic materials : proceedings of the International Workshop on Mesoscopic, Nanoscopic, and Macroscopic Materials (IWMNMM-2008), Bhubaneswar, India, 2 - 4 January 2008 / Bose, Shyamalendu M.; Behera, Surjyu Narayana; Roul, B. K. (Hrsg.). - Melville, NY: American Inst. of Physics, 2008, 2008 - (AIP conference proceedings ; 1063), S. 3 - 17
Buchaufsatz/Kapitel in Sammelwerk / Fach: Physik
Zentrale wissenschaftliche Einrichtungen » Center for Nanointegration Duisburg-Essen (CENIDE)
Titel:
Simulating structure, magnetism and electronic properties of monoatomic, binary and ternary transition metal nanoclusters
Autor(in):
Entel, Peter im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Gruner, Markus Ernst im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Hucht, Alfred im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Meyer, Ralf im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Rollmann, Georg; Sahoo, Sanjubala im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Nayak, Sanjeev im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen
Erscheinungsjahr:
2008
Erschienen in:
Mesoscopic, nanoscopic, and macroscopic materials : proceedings of the International Workshop on Mesoscopic, Nanoscopic, and Macroscopic Materials (IWMNMM-2008), Bhubaneswar, India, 2 - 4 January 2008 / Bose, Shyamalendu M.; Behera, Surjyu Narayana; Roul, B. K. (Hrsg.). - Melville, NY: American Inst. of Physics, 2008, 2008 - (AIP conference proceedings ; 1063), S. 3 - 17
ISBN:
DOI:

Abstract:

Based on large-scale molecular dynamics and density functional theory calculations, we provide some insight into morphological, magnetic and electronic changes of monoatomic (Fe), binary (Fe-Pt) and ternary (Ni-Mn-Ga) transition metal clusters with the size of the clusters. For Fe, the magnetic order is shown to influence the cluster growth and to stabilize the bcc like structure already for small cluster sizes. For Fe-Pt clusters up to a few nm in size, multiply-twinned structures are more favorable than the L10 phase. For not too big ternary Ni-Mn-Ga clusters, the martensitic tendency of cubic to tetragonal transformation is like in Fe-Pt hindered by surface effects, while the bigger clusters develop a bulk-like tetragonal transformation.