Electronic Structure of PrCo2Ge2

M. Diviš, J. Vejpravová, J. Rusz, J. Prokleška and V. Sechovský Department of Condensed Matter Physics, Charles University, Faculty of Mathematics and Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic

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Received: 9 07 2007;

The intermetallic compound PrCo2Ge2 exhibits very interesting physical properties: antiferromagnetism below TN = 28 K, an order to order transition at TR = 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 Pr3+ 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 (mCo < 0.1 μB). 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.

DOI: 10.12693/APhysPolA.113.295 PACS numbers: 71.15.Mb, 71.70.Ch