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Electronic and magnetic structure of ScMnO 3
Author(s) -
Bredow Thomas,
Jug Karl,
Evarestov Robert A.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200541403
Subject(s) - coupling constant , condensed matter physics , electronic structure , lattice constant , inductive coupling , relaxation (psychology) , coupling (piping) , materials science , phase (matter) , thermodynamics , chemistry , physics , quantum mechanics , metallurgy , psychology , social psychology , diffraction
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)