Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems

Abstract

An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel spectral density functional framework combining our exact diagonalization based dynamical mean field and local density functional theories. Applications to spin waves and magnetic transition temperatures of 3d metal mono--oxides as well as high--T_{c} superconductors are in good agreement with experiment.

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• Frustrated square lattice with spatial anisotropy: crystal structure and magnetic properties of PbZnVO(PO4)2
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• Plane wave implementation of the magnetic force theorem for magnetic exchange constants: Application to bulk Fe, Co and Ni
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• Theoretical prediction of antiferromagnetism in layered perovskite Sr${}_2$TcO${}_4$
• Competition between Kondo and RKKY exchange couplings in Pu{1-x}Am{x} alloys
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• Exchange constants and spin waves of the orbital ordered, non-collinear spinel MnV${}_2$O${}_4$
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• The mechanism of anisotropic exchange interaction in superconducting iron arsenides
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