Electronic structure, lattice dynamics, and magnetoelectric properties of double perovskite La2CuTiO6
- Authors: Zinenko V.I.1, Pavlovskii M.S.1, Shinkorenko A.S.1
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Affiliations:
- Kirensky Institute of Physics
- Issue: Vol 58, No 11 (2016)
- Pages: 2294-2299
- Section: Dielectrics
- URL: https://journal-vniispk.ru/1063-7834/article/view/199153
- DOI: https://doi.org/10.1134/S1063783416110408
- ID: 199153
Cite item
Abstract
The results of ab initio calculations of the electronic structure, vibrational properties, and the magnetoelectric effect in the La2CuTiO6 crystal with double perovskite structure are presented. The lattice dynamics calculation shows the presence of unstable modes in the phonon spectrum of the high-symmetry cubic phase with space group \(Fm\overline 3 m\). Condensation of two most unstable modes belonging to the center and the boundary point X of the Brillouin zone leads to the formation of a nonpolar stable phase with space group P21/n. The calculation taking into account spin polarization shows that the magnetic ground state is E*-type antiferromagnetic with doubled magnetic cell and with the two spin-up and two spin-down configuration of magnetic moments of copper ions along the [010] crystallographic direction. Such ordering of magnetic moments leads to polar space group and polarization formation. The polarization magnitude is estimated as 71 μC/m2.
About the authors
V. I. Zinenko
Kirensky Institute of Physics
Author for correspondence.
Email: zvi@iph.krasn.ru
Russian Federation, Akademgorodok 50, Krasnoyarsk, 660036
M. S. Pavlovskii
Kirensky Institute of Physics
Email: zvi@iph.krasn.ru
Russian Federation, Akademgorodok 50, Krasnoyarsk, 660036
A. S. Shinkorenko
Kirensky Institute of Physics
Email: zvi@iph.krasn.ru
Russian Federation, Akademgorodok 50, Krasnoyarsk, 660036
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