Abstract
The density-functional spin susceptibility has been analyzed in different phases of CaFe2 As2 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.
Original language | English |
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Article number | 052505 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 79 |
Issue number | 5 |
DOIs | |
State | Published - Feb 19 2009 |
Externally published | Yes |