Eur. Phys. J. B 65, 21-28 (2008)
https://doi.org/10.1140/epjb/e2008-00323-6

Valence fluctuations in CeIn₃ under the effect of pressure

¹ Plasma Physics Research Center, Science and Research Campus, Islamic Azad University, P.O.Box 14665-678, Tehran, Iran
² Shahr_e_Qods- Shahriar, Islamic Azad University, Shahr_e_Qods, Iran
³ Department of Physics, Tarbiat Modares University, Tehran, Iran

Corresponding author: ^a ilkhaniirn@yahoo.com

Received: 16 May 2008
Revised: 11 July 2008
Published online: 9 August 2008

Abstract

The impacts of pressure on the structural and electronic properties of CeIn₃ have been calculated. The calculations are performed in the presence and the absence of spin-orbit interaction as well as GGA+U using density functional theory within the PBE-GGA approximation. It is shown that energy and density of states analyses are considerably influenced by the spin-orbit interaction. The spin and orbital magnetic moments of Ce are calculated under pressure up to 22 GPa. An almost linear relation is observed between the magnetic moment and the density of states of Ce-4f at Fermi level. At ambient pressure, a good agreement between the values of the electric field gradients, EFG, and bulk modulus with experimental results is observed. The strongest anisotropy in charge distribution originates from In-5p orbital, which has the main contribution to EFG.