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

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[(Li1–xTx)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.
Authors:
 [1] ;  [2]
  1. Ames Lab., Ames, IA (United States)
  2. King's College London, London (United Kingdom)
Publication Date:
OSTI Identifier:
1221928
Report Number(s):
IS-J--8769
Journal ID: ISSN 1098-0121; PRBMDO
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 1; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY