Berlin 2012 – scientific programme
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MA: Fachverband Magnetismus
MA 50: Joint Session "Spincaloric Transport" (jointly with TT)
MA 50.7: Talk
Friday, March 30, 2012, 11:00–11:15, EB 301
Large scale ab initio calculations of Konbu phases using KKRnano — •Elias Rabel1, Alexander Thiess1, Tetsuya Fukushima2, Nguyen D. Vu2, Kazunori Sato2, Hiroshi Katayama-Yoshida2, Phivos Mavropoulos1, Rudolf Zeller1, Peter H. Dederichs1, and Stefan Blügel1 — 1Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich — 2Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan
Konbu phases are column-like structures grown by 2-dimensional spinodal nanodecomposition in various materials. Recent experiments have shown interesting effects such as giant Peltier cooling in a submicron-sized CuNi/Au junction, which are possibly related to the presence of these phases [1]. From a theoretical perspective an ab initio treatment of a few thousand atoms is the minimal requirement, which we are able to meet with the recently developed Korringa-Kohn-Rostoker Green-function program KKRnano. Motivated by the experimentally found spin-thermoelectric properties, we investigate the electronic and magnetic structure of Konbu phases in (Zn,Cr)Te and CuNi. Kinetic Monte-Carlo simulation results provide valuable insight into the spatial structure of these phases and serve as input for our ab initio calculations.
Funding by the DFG Priority Programme 1538 “Spin Caloric Transport” is gratefully acknowledged.
[1] A. Sugihara et al., Appl. Phys. Express 3, 065204 (2010).