Electronic structure and magnetism of EuTiO(3): a first-principles study.
J Phys Condens Matter
; 19(40): 406217, 2007 Oct 10.
Article
em En
| MEDLINE
| ID: mdl-22049116
ABSTRACT
Density-functional theory calculations were carried out for the multiferroic EuTiO(3) using the LDA+U approach. Total-energy calculations for ferromagnetic (F), and antiferromagnetic A-, C-, and G-type arrangements in the cubic phase shows that the ground-state magnetic configuration is G-type antiferromagnetic for U≤6 eV and ferromagnetic for U≥7 eV. Values of first- and second-neighbour exchange integrals have been calculated by mapping the energy difference between the different magnetic configurations to a Heisenberg Hamiltonian. The system seems to be critically balanced between ferromagnetic and antiferromagnetic states for realistic values of U, and switches from antiferromagnetic to a ferromagnetic ground state on hydrostatic expansion of volume.
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01-internacional
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MEDLINE
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En
Ano de publicação:
2007
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Article