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PHYSICAL REVIEW B 85, 024102 (2012) Lattice electrical resistivity of magnetic bcc iron from first-principles calculations
 

Summary: PHYSICAL REVIEW B 85, 024102 (2012)
Lattice electrical resistivity of magnetic bcc iron from first-principles calculations
Dario Alf`e,1,*
Monica Pozzo,1
and Michael P. Desjarlais2
1
Department of Earth Sciences, Department of Physics and Astronomy, London Centre for Nanotechnology and Thomas Young Centre
@UCL, University College London, Gower Street, London WC1E 6BT, United Kingdom
2
Pulsed power Sciences Center, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
(Received 6 October 2011; published 6 January 2012)
We have calculated the lattice contribution to the electrical resistivity of body-centered-cubic iron at ambient
pressure and two temperatures, 300 K and 500 K, using density functional theory and the Kubo-Greenwood
formula. We performed extensive size and k-point sampling tests by including up to 1024-atom cells and up
to 10 k points. The calculated resistivities fall within the range of the experimental estimates at 500 K, and
overestimate it by only 5% at 300 K.
DOI: 10.1103/PhysRevB.85.024102 PACS number(s): 72.15.Cz, 71.15.-m, 65.20.-w
I. INTRODUCTION
Iron is the most abundant metal in the solar system, and
believed to be the main constituent of the Earth's core.1

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences