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Revista mexicana de física

versão impressa ISSN 0035-001X

Resumo

ZAARI, H. et al. Theoretical investigation EuTiO3 in three structures; optical, electrical and magnetic properties. Rev. mex. fis. [online]. 2018, vol.64, n.6, pp.553-558.  Epub 05-Nov-2019. ISSN 0035-001X.  http://dx.doi.org/10.31349/revmexfis.64.553.

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 octahedra, 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.

Palavras-chave : Multiferroic order; magnetic coupling; polarization; Wien2K; 71.20.-b; 75.25.-j; 71.15.Mb.

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