Ab Initio study of magnetic interactions in the KCuF3 and K2CuF4 low-dimensional Systems
Data(s) |
25/01/2010
25/01/2010
1999
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Resumo |
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. |
Formato |
7 p. application/pdf |
Identificador |
0163-1829 http://hdl.handle.net/2445/10846 151619 |
Idioma(s) |
eng |
Publicador |
The American Physical Society |
Relação |
Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.60.5179 Physical Review B, 1999, vol. 60, núm. 8, p. 5179-5185 |
Direitos |
(c) The American Physical Society, 1999 info:eu-repo/semantics/openAccess |
Palavras-Chave | #Estructura electrònica #Propietats magnètiques #Interaccions electromagnètiques #Electronic structure #Magnetic properties #Electromagnetic interactions |
Tipo |
info:eu-repo/semantics/article |