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2008 | 113 | 1 | 295-298
Article title

Electronic Structure of PrCo_2Ge_2

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Languages of publication
EN
Abstracts
EN
The intermetallic compound PrCo_2Ge_2 exhibits very interesting physical properties: antiferromagnetism below T_N = 28 K, an order to order transition at T_R = 8 K, a rich magnetic phase diagram, and huge magnetocrystalline anisotropy as observed by recent experiments on a single crystal in a magnetic field up to 14 T. We performed first principles calculations based on the density functional theory. The localized 4f^2 configuration of Pr^{3+} was treated using the open core approximation. The electronic densities of states were obtained and the position of the Fermi level was found. The hybridization between the Co-3d, Pr-5d and Ge-4p states is discussed. The calculated magnetic moment of Co is found to be quite small (m_{Co} < 0.1 μ_B). The first principles calculations of the crystal field interaction were performed as well: the obtained crystal field parameters were used as the starting parameters for further refinement in comparison with experimental data of the magnetic susceptibility and specific heat. The crystal field splitting of the 4f states was determined.
Keywords
EN
Year
Volume
113
Issue
1
Pages
295-298
Physical description
Dates
published
2008-01
received
2007-07-09
References
  • 1. W.M. McCall, K.S.V.L. Narasimhan, R.A. Butera, J. Appl. Crystallogr. 6 , 301 (1973)
  • 2. H. Pinto, M. Melamud, E. Gurewitz, Acta Crystallogr. A 35, 533 (1979)
  • 3. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, TU Wien, Austria 2001
  • 4. M. Diviš, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz, J. Alloys Comp. 403, 29 (2005)
  • 5. W.L. Goffe, G.D. Ferrier, J. Rogers, J. Econometrics 60, 65 (1994)
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv113n1072kz
Identifiers
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