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Electronic Structure of PrCo_2Ge_2

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Diviš M., Vejpravová J., Rusz J., Prokleška J., Sechovský V.

Acta Physica Polonica A

2008

vol. 113

issue 1

295-298

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.

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1 Acta Physica Polonica A

1 2008

1 Diviš M.

1 Prokleška J.

1 Rusz J.

1 Sechovský V.

1 Vejpravová J.

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Electronic Structure of PrCo_2Ge_2