Valence fluctuations in CeIn3 under the effect of pressure |
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| Authors: | M Ilkhani M R Abolhassani M Aslaninejad |
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| Institution: | (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 |
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| 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. |
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| Keywords: | PACS" target="_blank">PACS 71 20 -b Electron density of states and band structure of crystalline solids 31 30 Gs Hyperfine interactions and isotope effects 75 20 Hr Local moment in compounds and alloys Kondo effect valence fluctuations heavy fermions |
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