Journal
PHYSICAL REVIEW B
Volume 88, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.024404
Keywords
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Funding
- US Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under its Vehicle Technologies Program, through the Ames Laboratory
- Iowa State University [DE-AC02-07CH11358]
- NSF [DMR-1005642, EPS-1010674, DMR-0820521]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1005642] Funding Source: National Science Foundation
- EPSCoR [1010674] Funding Source: National Science Foundation
- Office Of The Director [1010674] Funding Source: National Science Foundation
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The electronic structure and magnetic properties of pure and doped Fe16N2 systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe16N2 is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe16N2 is significantly higher than the measured value, which we mainly attribute to the quality of available samples and the interpretation of experimental results. We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain.
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