Dresden 2006 – wissenschaftliches Programm
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MA: Magnetismus
MA 26: Electron Theory
MA 26.7: Vortrag
Donnerstag, 30. März 2006, 11:45–12:00, HSZ 401
Exchange coupling and finite temperature magnetism in chromium-chalcogenide compounds — •Sergey Mankovsky1, Svetlana Polesya1, Hubert Ebert1, Wolfgang Bensch2, and Zhong-Le Huang2 — 1Dept. Chemie und Biochemie, Universität München, Butenandtstr. 5-13, D-81377 München, Germany — 2Institute for Anorganic Chemistry, Olshausenstr. 40, D-24098, Kiel, Germany
Using the Korringa-Kohn-Rostoker (KKR) band structure method, a detailed theoretical investigation of the electronic and magnetic properties of Cr1+xQ2 (Q=(Te-Se), x = 0.25 ÷ 1) alloys having a trigonal crystal structure have been performed. The disorder in the system has been accounted for by means of the Coherent Potential Approximation (CPA). The influence of Cr content on structural and magnetic properties was studied within the whole region of Te and Se concentrations. The stability of magnetic structures in these alloys have been studied both for T=0K and T ≠ 0K. The temperature dependent magnetic properties have been performed using the Monte Carlo simulations based on the Heisenberg model. The required exchange coupling parameters were obtained from ab-initio electronic structure calculations. The detailed analysis of our theoretical results have been done in comparison with the experimental data.