Band-filling effect on magnetic anisotropy using a Green's function method

Ke, Liqin; van Schilfgaarde, Mark

doi:10.1103/PhysRevB.92.014423

Band-filling effect on magnetic anisotropy using a Green's function method

Journal Article · Tue Jul 28 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.014423· OSTI ID:1221928

Ke, Liqin ^[1]; van Schilfgaarde, Mark ^[2]

Ames Lab., Ames, IA (United States)
King's College London, London (United Kingdom)

We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE 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 Li₂[(Li_1–xT_x)N], with T= Mn, Fe, Co, Ni, provide a system where the model is very effective because atomiclike orbital characters are preserved and the decomposition is fairly clean. The model results are also compared against MAE evaluated directly from first-principles calculations for this system. Good qualitative agreement is found.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1221928

Alternate ID(s):: OSTI ID: 1203814

Report Number(s):: IS-J--8769

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 1 Vol. 92; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Origin of magnetic anisotropy in doped Ce 2 Co 17 alloys Ke, Liqin; Kukusta, D. A.; Johnson, Duane D. Physical Review B, Vol. 94, Issue 14 https://doi.org/10.1103/physrevb.94.144429	journal	October 2016
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