High pressure study of CeIn3: electronic structure and EFG calculations

Electric field gradients (EFG) at In and Ce sites, electronic specific heat and the magnetic moments at Ce site have been calculated for CeIn3.The calculations were performed by increasing pressure gradually from -5 to +22 GPa, within the density functional theory (DFT) and using the augmented plane waves plus local orbital (APW+lo) me- thod . The so-called PBE-GGA+U and WC-GGA+U schemes have been employed. Results show that the calculated EFG’s at the In site grow smoothly by imposing pressure. We have compared the EFG’s at zero pressure with theo- retical and experimental results. It is shown that our simulation results for EFG’s are close to the results of the other study and in good agreement with experimental data at the ambient pressure. We show that with increasing the pres- sure, the electronic density of states at Fermi level decreases and causes an increase in EFG. Results also indicate that by increasing the pressure, both f density of states at Fermi level and the magnetic moment of Ce decrease. An almost linear increase of magnetic moment versus Ce-4f density of states at Fermi level is observed for the certain range of parameters.