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APS » Journals » Phys. Rev. B » Volume 70 » Issue 19
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Phys. Rev. B 70, 195206 (2004) [7 pages]

Ab initio characterization of magnetic CuFeS2

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J. Łażewski1,2,*, H. Neumann3, and K. Parlinski2
1Institut für Experimentalphysik, Universität Wien, Strudlhofgasse 4, A-1090 Wien, Austria
2Institute of Nuclear Physics PAN, Radzikowskiego 152, 31-342 Kraków, Poland
3Fritz-Siemon-Strasse 26/111, D-04347 Leipzig, Germany

Received 8 June 2004; published 10 November 2004

First-principles calculations based on density functional theory are used to determine the structural, lattice dynamical, elastic, and thermodynamical properties of magnetic CuFeS2. The theoretical results are compared with available experimental data and are used as a basis to critically discuss existing discrepancies between theory and experiment as well as of inconsistencies between experimental data.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.70.195206
DOI:
10.1103/PhysRevB.70.195206
PACS:
31.15.Ar, 63.20.Dj, 62.20.Dc

*Corresponding author; electronic address: jan.lazewski@ifj.edu.pl

 
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