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arXiv · 1604.03472

Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: the case of the pyrochlore ferromagnet Lu$_2$V$_2$O$_7$

Kira Riedl·Daniel Guterding·Harald O. Jeschke·Michel J. P. Gingras·Roser Valenti
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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 (DFT), 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 Lu$_2$V$_2$O$_7$ where the vanadium ions form a lattice of corner-sharing spin-1/2 tetrahedra. In this compound, anisotropic Dzyaloshinskii-Moriya interactions (DMI) 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 Lu$_2$V$_2$O$_7$ compound.

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Kira Riedl, Daniel Guterding, Harald O. Jeschke, Michel J. P. Gingras, Roser Valenti. 2016-04-12. Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: the case of the pyrochlore ferromagnet Lu$_2$V$_2$O$_7$. https://doi.org/10.1103/physrevb.94.014410

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