Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: The case of the pyrochlore ferromagnet Lu2 V2 O7

Kira Riedl, Daniel Guterding, Harald Olaf Jeschke, Michel J.P. Gingras, Roser Valentí

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We present a general framework for deriving effective spin Hamiltonians of correlated magnetic systems based on a combination of relativistic ab initio density functional theory calculations, exact diagonalization of a generalized Hubbard Hamiltonian on finite clusters, and spin projections onto the low-energy subspace. A key motivation is to determine anisotropic bilinear exchange couplings in materials of interest. As an example, we apply this method to the pyrochlore Lu2V2O7 where the vanadium ions form a lattice of corner-sharing spin-1/2 tetrahedra. In this compound, anisotropic Dzyaloshinskii-Moriya interactions (DMIs) play an essential role in inducing a magnon Hall effect. We obtain quantitative estimates of the nearest-neighbor Heisenberg exchange, the DMI, and the symmetric part of the anisotropic exchange tensor. Finally, we compare our results with experimental ones on the Lu2V2O7 compound.

Original languageEnglish
Article number014410
JournalPhysical Review B
Volume94
Issue number1
DOIs
Publication statusPublished - Jul 8 2016
Externally publishedYes

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Hamiltonians
Exchange interactions
Vanadium
Exchange coupling
Hall effect
Density functional theory
Tensors
interactions
Ions
tetrahedrons
vanadium
projection
tensors
density functional theory
estimates
pyrochlore
ions
energy

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Ab initio determination of spin Hamiltonians with anisotropic exchange interactions : The case of the pyrochlore ferromagnet Lu2 V2 O7. / Riedl, Kira; Guterding, Daniel; Jeschke, Harald Olaf; Gingras, Michel J.P.; Valentí, Roser.

In: Physical Review B, Vol. 94, No. 1, 014410, 08.07.2016.

Research output: Contribution to journalArticle

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