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 havebeen 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) method. the so-called pbe-gga+u and wc-gga+u schemes have been employed. results show that the calculatedefg’s at the in site grow smoothly by imposing pressure. we have compared the efg’s at zero pressure with theoreticaland experimental results. it is shown that our simulation results for efg’s are close to the results of the otherstudy and in good agreement with experimental data at the ambient pressure. we show that with increasing the pressure,the electronic density of states at fermi level decreases and causes an increase in efg. results also indicatethat by increasing the pressure, both f density of states at fermi level and the magnetic moment of ce decrease. analmost linear increase of magnetic moment versus ce-4f density of states at fermi level is observed for the certainrange of parameters.