Ab Initio Study of CeIn3 Intermetallic Compound Under Pressure by Electrnic structure calculations

Electronic structure and hyperfine electric interaction of CeIn3 compound under pressures up to 22 GPa are found. The calculations are done utilizing the density functional simulation through the full-potential (linear) augmented plane-waves method, FP-(L)APW, within the generalized-gradient approximation. The electronic density of states and electric field gradients (EFG’s), at In sites are calculated under pressure. Our result shows that by increasing the pressure, the density of states at Fermi level are decreased and this causes an increase in EFG. At ambient pressure, there is a good agreement between EFG’s and bulk modulus with experimental measurements. Also, the spin mag- netic moment of Ce, which is strongly pressure dependent, is computed under pressure. By increasing the pressure, Cerium f states move away from the Fermi level into the conduction band and this suppresses the spin magnetic moment in the vicinity of some quantum critical point, i. e. 14 GPa.