Band-filling effect on magnetic anisotropy using a Green's function method: Li$_{2}$(Li$_{1-x}T_{x}$)N with $T=$Mn, Fe, Co and Ni

@article{Ke2015BandfillingEO,
  title={Band-filling effect on magnetic anisotropy using a Green's function method: Li\$\_\{2\}\$(Li\$\_\{1-x\}T\_\{x\}\$)N with \$T=\$Mn, Fe, Co and Ni},
  author={Liqin Ke and Mark van Schilfgaarde},
  journal={arXiv: Materials Science},
  year={2015}
}
We develop a model to describe the magnetocrystalline anisotropy energy (MAE) in solids, considering the (dominant) one-particle band contribution. This contribution is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum of transitions between occupied and unoccupied pairs. The model enables us to characterize the MAE as a sum of contributions from different, often competing terms. The nitridometalates Li$_{2}$[(Li$_{1-x}$T$_{x}$)N] with $T$=Mn… Expand

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