The electronic and magnetic structure of the low‐temperature phase of ScMnO 3 was studied theoretically from first principles. The solid phase was modeled with periodic supercells using three different methods: unrestricted Hartree–Fock, B3LYP and BLYP. The magnetic coupling constants obtained with these methods were compared with experimental values. The effect of lattice relaxation on the coupling constant was investigated. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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Bredow et al. (2006) studied this question.
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