Original title: Studium strukturních a magnetických vlastností železných nanodrátů z prvních principů
Translated title: Studies of structural and magnetic properties of iron nanowires from first principles
Authors: Zelený, Martin ; Šob, Mojmír ; Hafner, J.
Document type: Papers
Conference/Event: Víceúrovňový design pokrokových materiálů 2007, Ostrava (CZ), 2007-11-29 / 2007-11-30
Year: 2007
Language: cze
Abstract: [cze] [eng]
Strukturní a magnetické vlastnosti železných nanodrátů jsou studovány pomocí výpočtů elektronové struktury z prvních principů. Je ukázáno, že struktura nanodrátů silně závisí na jejich natažení nebo stlačení. In this work we study the structure and stability of iron ultrathin free-standing nanowires by first-principles density functional approach. For total energy calculations, we use the Vienna ab initio Simulation Package (VASP) in the projector augmented-wave (PAW) representation. The evolution of electronic structure and magnetism of iron chains as a function of compression and stretch is investigated. The forming of different types of structures is analyzed: simple linear chain, dimerized chain, ideal two-dimensional (2D) zig-zag structure relaxed in x and y directions, fully relaxed 2D structure, and three-dimensional (3D) structure with tetrahedral arrangements. It turns out that the structure of iron nanowires and types of interatomic bonds are strongly dependent on their stretch or compression.
Keywords: ab initio calculations; magnetic properties; nanowires
Project no.: CEZ:AV0Z20410507 (CEP), IAA1041302 (CEP), OC 147, GD106/05/H008 (CEP)
Funding provider: GA AV ČR, GA MŠk, GA ČR
Host item entry: Víceúrovňový design pokrokových materiálů: sborník doktorské konference 2007, ISBN 978-80-254-0793-6

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0160155

Permalink: http://www.nusl.cz/ntk/nusl-38689


The record appears in these collections:
Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers