Electronic Structure of PrCo_2Ge_2

• Authors: M. Diviš , J. Vejpravová , J. Rusz , J. Prokleška , V. Sechovský
• 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

71.15.Mb; 71.70.Ch

Discipline

• 71.70.Ch: Crystal and ligand fields
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2008
• Volume: 113
• Issue: 1
• Pages: 295-298

Dates

published

2008-01

received

2007-07-09

Contributors

author

M. Diviš

• Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

author

J. Vejpravová

• Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

author

J. Rusz

• Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

author

J. Prokleška

• Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

author

V. Sechovský

• Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

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)

Identifiers

DOI

10.12693/APhysPolA.113.295