期刊
PHYSICAL REVIEW B
卷 79, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.052505
关键词
antiferromagnetism; calcium compounds; density functional theory; frustration; high-temperature superconductors; iron compounds; magnetic susceptibility; spin fluctuations
资金
- U. S. Department of Energy, Basic Energy Sciences [DE-AC0207CH11358]
The density-functional spin susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d metals. The conditions for the no local-moment itinerant state with large frustrations are found for the collapsed phase. This itineracy determines the instability versus the incommensurate magnetic order for the narrow region of wave vectors. For the ambient pressure phase, the local moments on Fe atoms with much less frustrated antiferromagnetic interactions are stabilized and a magnetic short-range or long-range order is developed. The system is close to the point of magnetic instability and spin fluctuations should be included to describe properties of this system.
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