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Title: Colossal anisotropy of the magnetic properties of doped lithium nitrodometalates

We present a first-principles investigation of the electronic structure and physical properties of doped lithium nitridometalates Li2(Li1-xMx)N (LiMN) with M = Cr, Mn, Fe, Co, and Ni. The diverse properties include the equilibrium magnetic moments, magneto-crystalline anisotropy, magneto-optical Kerr spectra, and x-ray magnetic circular dichroism. We explain the colossal magnetic anisotropy in LiFeN by its unique electronic structure which ultimately leads to a series of unusual physical properties. The most unique property is a complete suppression of relativistic effects and freezing of orbital moments for in-plane orientation of the magnetization. This leads to the colossal spatial anisotropy of many magnetic properties including energy, Kerr, and dichroism effects. LiFeN is identified as an ultimate single-ion anisotropy system where a nearly insulating state can be produced by a spin orbital coupling alone. A very nontrivial strongly fluctuating and sign changing character of the magnetic anisotropy with electronic 3d-atomic doping is predicted theoretically. A large and highly anisotropic Kerr effect due to the interband transitions between atomic-like Fe 3d bands is found for LiFeN. A giant anisotropy of the x-ray magnetic circular dichroism for the Fe K spectrum and a very weak one for the Fe L2,3 spectra in LiFeN are also predicted.
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  1. Ames Laboratory
Publication Date:
OSTI Identifier:
Report Number(s):
IS-J 8465
Journal ID: ISSN 1098-0121; PRBMDO; ArticleNumber: 094406
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 90; Journal Issue: 9
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States