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

Ke, Liqin; van Schilfgaarde, Mark

doi:10.1103/PhysRevB.92.014423

Title: 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.

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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; PRBMDO

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

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 32 works

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Magnetic Properties of Metal–Organic Coordination Networks Based on 3d Transition Metal Atoms Blanco-Rey, María; Sarasola, Ane; Nistor, Corneliu Molecules, Vol. 23, Issue 4 https://doi.org/10.3390/molecules23040964	journal	April 2018
Magnetic Properties of Metal-Organic Coordination Networks Based on 3d Transition Metal Atoms Blanco-Rey, María; Sarasola, Ane; Nistor, Corneliu ETH Zurich https://doi.org/10.3929/ethz-b-000273010	text	January 2018

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