期刊
PHYSICAL REVIEW B
卷 82, 期 1, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.014425
关键词
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资金
- Office of Naval Research (ONR) [N0014-07-1-0638]
- National Science Foundation (NSF) [DMR-0510180]
- Materials Simulation Center
- Research Computing and Cyber infrastructure unit at the Pennsylvania State University
- Office of Science of the U.S. DOE [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1006557] Funding Source: National Science Foundation
The longstanding issue of magnetic thermodynamics containing anomalies can be resolved using a reliable model at finite temperatures: thermodynamic fluctuations among the competing collinear magnetic configurations (especially the low energy ones) in accordance with canonical partition function. Based on first-principles phonon calculations, we shed light on the magnetic materials (as exemplified in bcc Fe) : the Schottky anomaly of heat capacity and the pressure-dependent Curie temperature stem from the magnetic configurational entropy due to the competition of various magnetic states.
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