Theoretical investigation EuTiO3 in three structures optical, electric and magnetic properties

H. Zaari, C. Azahaf, noureddine lakouari, A. Benyoussef, H. EZ-Zahraouy, A. El Kenz

Abstract


We present a systematic first-principles study of the structural, magnetic and optical properties of perovskite-structure EuTiO3. This compound exists in different structures: cubic, tetragonal and presents multiferroic properties. Comparing the formation energy between tetragonal and cubic structures, the system has a tendency to symmetry lowering structural deformations composed of rotations of the oxygen octahedral, especially the I4/mcm phase is the most stable structure. Our calculations of the high symmetry cubic structural prototype show an antiferromagnetic order type G. We discuss the dynamical stability of Pm-3m, P4mm and I4-mcm structures, and the influence of some parameters on the magnetic coupling and the electrical polarization.


Keywords


Multiferroic order, magnetic coupling, polarization, Wien2K

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DOI: https://doi.org/10.31349/RevMexFis.64.553

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Revista Mexicana de Física

ISSN: 0035-001X

Bimonthly publication of Sociedad Mexicana de Física, A.C.
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