Ab initio study of solid CeIn3 at high pressures

• Main Authors: M. Ilkhani, M. R. Abolhasani, S. Jalali Asadabadi
• Format: Article
• Language: English
• Published: Isfahan University of Technology 2008-06-01
• Series: Iranian Journal of Physics Research
• Subjects: DFT; LSDA+U; PBE-GGA; WC-GGA; density of states; magnetic moment; EFG
• Online Access: http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-273&slc_lang=en&sid=1

  Electric field gradients (EFG’s) at the In sites and spin magnetic moments at the Ce sites were calculated for the case of solid CeIn3. The calculations were performed by increasing pressure gradually from -5 to +22 GPa within the density functional theory (DFT) using the augmented plane waves plus local orbital (APW+lo) method employing the well-known PBE-GGA+U and WC-GGA+U schemes. The results almost show a linear reduction of spin magnetic moments of Ce by gradually increasing the pressure from -5 GPa to 22 GPa. However, from our results one can see that the calculated electric field gradients at the In site are growing up by increasing the pressure. We have compared the EFG’s at zero pressure with experimental and theoretical results of the others. The comparison shows that at ambient pressure our EFG’s are more consistent with experiment than the results of the other groups. Our result shows that the calculated spin magnetic moments are suppressed in the vicinity of some quantum critical point.