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Title: Ab initio calculations of incommensurate antiferromagnetic spin fluctuations in hcp iron under pressure
Authors: V. Thakor
J. B. Staunton
J. Poulter
S. Ostanin
B. Ginatempo
Ezio Bruno
The University of Warwick
Mahidol University
Universita degli Studi di Messina
Keywords: Materials Science;Physics and Astronomy
Issue Date: 19-May-2003
Citation: Physical Review B - Condensed Matter and Materials Physics. Vol.67, No.18 (2003)
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.
ISSN: 1550235X
Appears in Collections:Scopus 2001-2005

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