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Magnetoelectric properties of multiferroic CuCrO2 studied by means of ab initio calculations and Monte Carlo simulations
Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
Normandie Univ, UNIROUEN, CNRS, INSA Rouen,GPM, St Etienne Du Rouvray, France..
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 6, article id 064431Article in journal (Refereed) Published
Abstract [en]

Motivated by the discovery of multiferroicity in the geometrically frustrated triangular antiferromagnet CuCrO2 below its Neel temperature T-N, we investigate its magnetic and ferroelectric properties using ab initio calculations and Monte Carlo simulations. Exchange interactions up to the third nearest neighbors in the ab plane, interlayer interaction, and single ion anisotropy constants in CuCrO2 are estimated by a series of density functional theory calculations. In particular, our results evidence a hard axis along the [110] direction due to the lattice distortion that takes place along this direction below T-N. Our Monte Carlo simulations indicate that the system possesses a Neel temperature T-N approximate to 27 K very close to the ones reported experimentally (T-N = 24-26 K). Also we show that the ground state is a proper-screw magnetic configuration with an incommensurate propagation vector pointing along the [110] direction. Moreover, our work reports the emergence of spin helicity below T-N which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model. We confirm the electric control of spin helicity by simulating P-E hysteresis loops at various temperatures.

Place, publisher, year, edition, pages
2017. Vol. 96, no 6, article id 064431
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Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-333964DOI: 10.1103/PhysRevB.96.064431ISI: 000408343400004OAI: oai:DiVA.org:uu-333964DiVA, id: diva2:1165373
Available from: 2017-12-13 Created: 2017-12-13 Last updated: 2017-12-13Bibliographically approved

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Kvashnin, Yaroslav

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