Publication: Ab initio calculations of incommensurate antiferromagnetic spin fluctuations in hcp iron under pressure
Issued Date
2003-05-19
Resource Type
ISSN
1550235X
10980121
10980121
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2-s2.0-0038016606
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Mahidol University
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SCOPUS
Bibliographic Citation
Physical Review B - Condensed Matter and Materials Physics. Vol.67, No.18 (2003)
Suggested Citation
V. Thakor, J. B. Staunton, J. Poulter, S. Ostanin, B. Ginatempo, Ezio Bruno Ab initio calculations of incommensurate antiferromagnetic spin fluctuations in hcp iron under pressure. Physical Review B - Condensed Matter and Materials Physics. Vol.67, No.18 (2003). doi:10.1103/PhysRevB.67.180405 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/20953
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Title
Ab initio calculations of incommensurate antiferromagnetic spin fluctuations in hcp iron under pressure
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Abstract
We present ab initio calculations of the static paramagnetic spin susceptibility for hcp iron at finite temperatures and for a range of pressures. The dominant magnetic fluctuations in hcp Fe are found to be incommensurate antiferromagnetic, characterized by the wave vector qinc= (0.56, 0.22, 0). We show that qincis linked to a Fermi-surface nesting feature. For the lowest pressure 16 GPa at which hcp Fe forms, we find that these modes become unstable below a Néel temperature (TN) of 69 K. TNrapidly diminishes with increasing pressure. We therefore predict that hcp Fe will be found to have an incommensurate spin-density-wave-ordered state over a small pressure range starting with the onset of hcp phase. We note the coincidence with the superconductivity recently found in this material. © 2003 The American Physical Society.