Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron

@article{Chapman2020EffectON,
  title={Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron},
  author={Jacob B J Chapman and Pui-Wai Ma and Sergei L. Dudarev},
  journal={Physical Review B},
  year={2020}
}
Fundamental flaws in the Heisenberg Hamiltonian are highlighted in the context of its application to BCC Fe, including the particular issues arising when modelling lattice defects. Exchange integrals are evaluated using the magnetic force theorem. The bilinear exchange coupling constants are calculated for all the interacting pairs of atomic magnetic moments in large simulation cells containing defects, enabling a direct mapping of the magnetic energy onto the Heisenberg Hamiltonian and… 
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References

SHOWING 1-10 OF 111 REFERENCES
Spin Interactions in bcc and fcc Fe beyond the Heisenberg Model.
TLDR
In the present Letter, it is shown for bcc and fcc iron that a very accurate representation can be reached with a finite expansion with 20 terms which include biquadratic or multispin non-Heisenberg interactions.
Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.
TLDR
The analysis of the nearest-neighbor coupling indicates that the interactions among E_{g} states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin.
Interatomic exchange interactions for finite-temperature magnetism and nonequilibrium spin dynamics.
TLDR
It is demonstrated that keeping this term leads to what one should consider a biquadratic effective spin Hamiltonian even in the case of collinear arrangement, and results in new tensor elements that are important for exchange interactions at finite temperatures, but they have less importance at low temperature.
Exchange interactions, spin waves, and transition temperatures in itinerant magnets
This contribution reviews an ab initio two-step procedure to determine exchange interactions, spin-wave spectra, and thermodynamic properties of itinerant magnets. In the first step, the
Exchange interaction parameters and adiabatic spin-wave spectra of ferromagnets: a "renormalized magnetic force theorem".
  • P. Bruno
  • Physics, Medicine
    Physical review letters
  • 2003
TLDR
A "renormalized magnetic force theorem" is presented that allows one to obtain results from a non-self-consistent calculation of the (single-electron) band energy only, which greatly reduces the computational effort.
Ab initio calculations of exchange interactions, spin-wave stiffness constants, and Curie temperatures of Fe, Co, and Ni
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin
First-principles study of exchange interactions of yttrium iron garnet
Yttrium iron garnet is the ubiquitous magnetic insulator used for studying pure spin currents. The exchange constants reported in the literature vary considerably between different experiments and
Temperature-induced longitudinal spin fluctuations in Fe and Ni
We have developed an ab initio framework for calculating parameters of a high-temperature magnetic Hamiltonian. In the adiabatic approximation, this includes transverse and longitudinal magnetic
First-principles calculations of magnetic interactions in correlated systems
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency
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