First principles calculations of magnetism, dielectric properties and spin-phonon coupling in double perovskite Bi2CoMnO6
2012 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 24, no 29, 295901- p.Article in journal (Refereed) Published
First principles electronic structure calculations have been performed for the double perovskite Bi2CoMnO6 in its non-centrosymmetric polar state using the generalized gradient approximation plus the Hubbard U approach. We find that the ferromagnetic state is more favored compared to the ferrimagnetic state with both Co and Mn in high spin states. The calculated dynamical charge tensors are anisotropic reflecting a low-symmetry structure of the compound. The magnetic structure dependent phonon frequencies indicate the presence of a weak spin-phonon coupling. Using the Berry phase method, we obtain a spontaneous ferroelectric polarization of 5.88 mu C cm(-2), which is close to the experimental value observed for a similar compound, Bi2NiMnO6.
Place, publisher, year, edition, pages
2012. Vol. 24, no 29, 295901- p.
IdentifiersURN: urn:nbn:se:uu:diva-179015DOI: 10.1088/0953-8984/24/29/295901ISI: 000306270700020OAI: oai:DiVA.org:uu-179015DiVA: diva2:542984