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MA: Magnetismus

MA 26: Electron Theory

MA 26.7: Talk

Thursday, March 30, 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 Cr_1+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.