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Updated: May 21, 2026
Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
First principles calculations of magnetism, dielectric properties and spin-phonon coupling in double perovskite
Satadeep Bhattacharjee1, Olle Eriksson, Biplab Sanyal
1Department of Physics and Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden.
Abstract:
First principles electronic structure calculations have been performed for the double perovskite Bi(2)CoMnO(6) 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 μC cm(-2), which is close to the experimental value observed for a similar compound, Bi(2)NiMnO(6).
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