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IOP Publishing, Journal of Physics: Conference Series, (117), p. 012025, 2008

DOI: 10.1088/1742-6596/117/1/012025

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Spin Hamiltonian effective parameters from periodic electronic structure calculations

Journal article published in 2008 by Pablo Rivero, I. de Pr Moreira, I. de Pr Moreira ORCID, Francesc Illas
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

This paper presents and discusses a general procedure to extract spin Hamiltonian effective parameters from periodic calculations. The methodology is illustrated through representative examples of increasing complexity covering systems with three dimensional magnetic order or with a two dimensional magnetic structure. Some more complex systems are discussed where physical intuition based on the crystal structure of the system does not provide a reliable guide but where the present approach can be applied in a straightforward way.