hal-02106761
https://normandie-univ.hal.science/hal-02106761
https://normandie-univ.hal.science/hal-02106761/document
https://normandie-univ.hal.science/hal-02106761/file/PhysRevB.99.104415.pdf
doi:10.1103/PhysRevB.99.104415
[CEA] CEA - Commissariat à l'énergie atomique
[CNRS] CNRS - Centre national de la recherche scientifique
[INSA-ROUEN] Institut National des Sciences Appliquées de Rouen
[COMUE-NORMANDIE] Normandie Université
[DSV] Direction de la recherche fondamentale - sciences du vivant
[GPM] Groupe de physique des matériaux
[CEA-DRF] Direction de Recherche Fondamentale
[UNIROUEN] Université de Rouen Normandie
[ENSICAEN] École Nationale Supérieure d’Ingénieurs de Caen
[UNICAEN] Université de Caen Normandie
[INSA-GROUPE] Groupe INSA
Analytical and numerical investigations of noncollinear magnetic ordering in the frustrated delafossite CuCrO 2
Albaalbaky, Ahmed
Kvashnin, Yaroslav
Patte, Renaud
Ledue, Denis
[PHYS] Physics [physics]
[PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]
ART
The magnetic propagation vector in delafossite CuCrO 2 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 ∼ (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 CuCrO 2 with periodic boundary conditions is derived analytically. Based on that, highly accurate Monte Carlo simulations performed on CuCrO 2 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).
2019-03
2019-04-23
en
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
American Physical Society