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Analytical and numerical investigations of noncollinear magnetic ordering in the frustrated delafossite CuCrO2
Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.ORCID iD: 0000-0001-5729-3287
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
Normandie Univ, UNIROUEN, INSA Rouen, CNRS,GPM, F-76800 St Etienne Du Rouvray, France.
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 10, article id 104415Article in journal (Refereed) Published
Abstract [en]

The magnetic propagation vector in delafossite CuCrO2 with classical Heisenberg spins is calculated analytically as a function of exchange interactions up to fourth-nearest neighbors. Exchange interactions are estimated by a series of density functional theory calculations for several values of lattice distortion. Our calculations show that the magnetic propagation vector is directly affected by the considered distortions providing different stable commensurate or incommensurate magnetic configurations. A realistic set of exchange interactions corresponding to a 0.1% lattice distortion yields the experimental ground state with an incommensurate propagation vector q similar to (0.329, 0.329, 0). We find that a very weak antiferromagnetic interlayer interaction favors an incommensurate ordering even in the absence of lattice distortion. Moreover, the exchange energy of a magnetic configuration of a finite crystal of CuCrO2 with periodic boundary conditions is derived analytically. Based on that, highly accurate Monte Carlo simulations performed on CuCrO2 confirm both the proposed analytical calculations and the density functional theory estimations, where we obtain excellent convergence toward the experimental ground state with a magnetic propagation vector q = (0.3288, 0.3288, 0).

Place, publisher, year, edition, pages
2019. Vol. 99, no 10, article id 104415
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-380452DOI: 10.1103/PhysRevB.99.104415ISI: 000461053600001OAI: oai:DiVA.org:uu-380452DiVA, id: diva2:1300059
Available from: 2019-03-28 Created: 2019-03-28 Last updated: 2019-03-28Bibliographically approved

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Kvashnin, Yaroslav

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