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Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
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The ab initio cluster model approach has been used to study the electronic structure and magnetic coupling of KCuF3 and K2CuF4 in their various ordered polytype crystal forms. Due to a cooperative Jahn-Teller distortion these systems exhibit strong anisotropies. In particular, the magnetic properties strongly differ from those of isomorphic compounds. Hence, KCuF3 is a quasi-one-dimensional (1D) nearest neighbor Heisenberg antiferromagnet whereas K2CuF4 is the only ferromagnet among the K2MF4 series of compounds (M=Mn, Fe, Co, Ni, and Cu) behaving all as quasi-2D nearest neighbor Heisenberg systems. Different ab initio techniques are used to explore the magnetic coupling in these systems. All methods, including unrestricted Hartree-Fock, are able to explain the magnetic ordering. However, quantitative agreement with experiment is reached only when using a state-of-the-art configuration interaction approach. Finally, an analysis of the dependence of the magnetic coupling constant with respect to distortion parameters is presented.
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MOREIRA, Ibério de pinho ribeiro, ILLAS I RIERA, Francesc. Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems. _Physical Review B_. 1999. Vol. 60, núm. 8, pàgs. 5179-5185. [consulta: 20 de gener de 2026]. ISSN: 0163-1829. [Disponible a: https://hdl.handle.net/2445/10846]