Electronic structure and magnetism of EuTiO3: a first-principles study

Ranjan, Rajeev ; Sadat Nabi, Hasan ; Pentcheva, Rossitza (2007) Electronic structure and magnetism of EuTiO3: a first-principles study Journal of Physics: Condensed Matter, 19 (40). p. 406217. ISSN 0953-8984

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Official URL: http://doi.org/10.1088/0953-8984/19/40/406217

Related URL: http://dx.doi.org/10.1088/0953-8984/19/40/406217

Abstract

Density-functional theory calculations were carried out for the multiferroic EuTiO3 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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ID Code:123045
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