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Physical Review BVolume 102, Issue 1, 1 July 2020, Article number 014414

Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV4 S8 and GaMo4 S8: Comparative theoretical study(Article)(Open Access)

  • Nikolaev, S.A.,
  • Solovyev, I.V.
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  • aInstitute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta, Midori, Yokohama, 226-8503, Japan
  • bNational Institute for Materials Science, MANA, 1-1 Namiki, Tsukuba, Ibaraki, 305-0044, Japan
  • cDepartment of Theoretical Physics and Applied Mathematics, Ural Federal University, Mira str. 19, Ekaterinburg, 620002, Russian Federation
  • dInstitute of Metal Physics, S. Kovalevskaya str. 18, Ekaterinburg, 620108, Russian Federation

Abstract

We show how low-energy electronic models derived from the first-principles electronic structure calculations can help to rationalize the magnetic properties of two lacunar spinel compounds GaM4S8 with relatively light (M=V) and heavy (M=Mo) transition-metal elements, which are responsible for different spin-orbit interaction strength. In the model, each magnetic lattice point was associated with the (M4S4)5+ molecule, and the model itself was formulated in the basis of molecular Wannier functions constructed for three magnetic t2 bands. The effects of rhombohedral distortion, spin-orbit interaction, band filling, and the screening of Coulomb interactions in the t2 bands are discussed in details by stressing similarities and differences between GaV4S8 and GaMo4S8. The electronic model is further treated in the superexchange approximation, which allows us to derive an effective spin model for the energy and electric polarization (P) depending on the relative orientation of spins in the bonds, and study the properties of this model by means of classical Monte Carlo simulations with the emphasis on the possible formation of the skyrmionic phase. While isotropic exchange interactions clearly dominate in GaV4S8, all types of interactions (isotropic, antisymmetric, and symmetric anisotropic) are comparable in the case of GaMo4S8. Particularly, large uniaxial exchange anisotropy has a profound effect on the properties of GaMo4S8. On the one hand, it raises the Curie temperature by opening a gap in the spectrum of magnon excitations. On the other hand, it strongly affects the skyrmionic phase by playing the role of a molecular field, which facilitates the formation of skyrmions, but makes them relatively insensitive to the external magnetic field in the large part of the phase diagram. We predict reversal of the magnetic dependence of P in the case of GaMo4S8 caused by the reversal of the direction of rhombohedral distortion. © 2020 American Physical Society.

Indexed keywords

Engineering controlled terms:AnisotropyBinary alloysCalculationsElectronic structureElectronsMagnetismMonte Carlo methodsPolarizationTransition metals
Engineering uncontrolled termsElectric polarizationExternal magnetic fieldFirst principles electronic structureInduced polarizationRelative orientationRhombohedral distortionSpin orbit interactionsTransition metal elements
Engineering main heading:Spin orbit coupling
  • ISSN: 24699950
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1103/PhysRevB.102.014414
  • Document Type: Article
  • Publisher: American Physical Society


© Copyright 2020 Elsevier B.V., All rights reserved.

Cited by 11 documents

Borisov, V. , Salehi, N. , Pereiro, M.
Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8
(2024) npj Computational Materials
Yu, L. , Zhao, H.J. , Chen, P.
The anti-symmetric and anisotropic symmetric exchange interactions between electric dipoles in hafnia
(2023) Nature Communications
Malta, J.F. , Henriques, M.S.C. , Paixão, J.A.
Synthesis and Structural and Magnetic Properties of Polycrystalline GaMo4Se8
(2023) Magnetochemistry
View details of all 11 citations
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