Temperature-dependent Heisenberg exchange coupling constants from linking electronic-structure calculations and Monte Carlo simulations |
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Authors: | D Böttcher A ErnstJ Henk |
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Institution: | a Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Saale), Germany b Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, D-06120 Halle (Saale), Germany |
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Abstract: | We propose a method to calculate the temperature dependence of Heisenberg exchange coupling constants Jij. Within the formalism of disordered local moments (DLM), the magnetization and the Jij are computed from first principles for any concentration c of the magnetic constituents. The exchange coupling constants are then used in Monte Carlo (MC) simulations to compute the temperature dependence of the magnetization for the given c. By comparing the magnetization from DLM calculations and from MC simulations we obtain a mapping of temperature versus concentration and eventually temperature-dependent Jij. The approach which is applied to bulk Fe and Co can for example improve critical exponents. |
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Keywords: | Classical spin models Exchange coupling Numerical simulations Electronic-structure calculations |
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