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Electronic structure and magnetism of EuTiO(3): a first-principles study.

Authors
Type
Published Article
Journal
Journal of physics. Condensed matter : an Institute of Physics journal
Publication Date
Volume
19
Issue
40
Pages
406217–406217
Identifiers
DOI: 10.1088/0953-8984/19/40/406217
PMID: 22049116
Source
Medline
License
Unknown

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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