Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 111, Issue 14, Pages 3565-3570Publisher
WILEY
DOI: 10.1002/qua.22865
Keywords
pnictides; magnetic properties; heat capacity at magnetic critical points
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Funding
- Office of Naval Research (ONR) [N0014-07-1-0638]
- National Science Foundation (NSF) [DMR-0510180]
- DOE Basic Sciences [DOE DE-FG02-07ER46417]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Arctic Region Supercomputing Center at the University of Alaska Fairbanks
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [821527] Funding Source: National Science Foundation
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Magnetic excitation of the iron-based superconductor parent compound BaFe2As2 at finite temperature are addressed with a first-principles formulation of the Helmholtz energy, which can account for the finite temperature mixture of many magnetic configurations. We find that it is the spin exchange coupling in the interplane c direction that dictates the spin density wave ordering. We have also quantitatively predicted the pressure dependence of the spin density wave ordering temperature, the Schottky anomaly, and the temperature dependence of thermal populations of several low-energy spin configurations, all in agreement with available experimental data. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3565-3570, 2011
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