Abstract
The electromagnetic and thermal properties of a heavy fermion $CeNi_2Ge_2$ are investigated using first-principle methods with local density approximation (LDA) and fully relativistic approaches. The Ce f-bands are located near the Fermi energy $E_F$ and hybridized with the Ni-3d states. This hybridization plays important roles in the characteristics of this material. The fully relativistic approach shows that the 4f states split into $4f_{7/2}$ and $4f_{5/2}$ states due to spin-orbit coupling effects. It can be found that within the LDA calculation, the density of states near the Fermi level are mainly of Ce-derived 4f states. The Ni-derived 3d states have high peaks around -1.7eV and spreaded over wide range around the Fermi level. The calculated magnetic of $CeNi_2Ge_2$ with LDA method does not match with that of experimental result because of strong correlation interaction between electrons in f orbitals. The calculations show that the specific heat coefficient underestimates the experimental value by a factor of 19.1. The discrepancy between the band calculation and experiment for specific heat coefficient is attributed to the formation of a quasiparticle. Because of the volume contraction, the exchange interaction between the f states and the conduction electrons is large in $CeNi_2Ge_2$, which increases the quasiparticle mass. This will result in the enhancement of the specific hear coefficient.