First-principles study of the high-pressure suppression of magnetic moments inCeIn3

Abstract

We use the first-principles full-potential augmented plane-wave plus local-orbital methods to calculate the electronic structure and hyperfine electric interaction of antiferromagnetic ${\text{CeIn}}_{3}$ compound. In addition to the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation, a more accurate nonempirical density-functional Wu-Cohen generalized gradient approximation (GGA) for the exchange-correlation energy is implemented in the calculations. Results show an almost linear fall of spin magnetic moments of Ce by increasing the pressure. Cerium $f$ states move away from the Fermi level into the conduction band by imposing the pressure which causes the suppression of the magnetic moment in the vicinity of a critical pressure around 9 GPa. A bow shape increase in electric field gradient at In sites is observed under pressure. While Wu and Cohen-GGA approach leads to a good agreement between the critical pressure and bulk modulus values and their experimental data at ambient pressure, it does not amend the values of the lattice constant and electric field gradient of ${\text{CeIn}}_{3}$, calculated through the standard PBE-GGA.