期刊
PHYSICAL REVIEW B
卷 80, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.054522
关键词
ab initio calculations; antiferromagnetism; barium compounds; Fermi level; Fermi surface; high-temperature superconductors; iron compounds; lanthanum compounds; lithium compounds; local moments; pseudopotential methods
资金
- KRF [KRF2007-314-C00075]
- KOSEF [R012007-000-20922-0]
- KISTI Supercomputing Center [KSC2008-S02-0004]
The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe(2)Pn(2), and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO but not for BaFe(2)Pn(2) and LiFePn. These results indicate that the local-moment interaction is the dominant factor over the Fermi-surface nesting in determining the stability of the magnetic phase in these materials and that the partial gap is an induced feature by a specific magnetic order.
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