title: Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis.
abstract: Two dramatic discrepancies between previous reliable experimental and ab initio DFT results are identified to occur at two different pressures in CeIn3, as discussed through the paper. We physically discuss sources of the phenomena and indicate how to select an appropriate functional for a given pressure. We show that these discrepancies are due to the inaccuracy of the DFT + U scheme with arbitrary Ueff and that hybrid functionals can provide better agreement with experimental data at zero pressure. The hybrid B3PW91 approach provides much better agreement with experimental data than the GGA + U. The DFT + U scheme proves to be rather unreliable since it yields completely unpredictable oscillations for the bulk modulus with increasing values of Ueff. Our B3PW91 results show that the best lattice parameter (bulk modulus) is obtained using a larger value of α parameter, 0.4 (0.3 or 0.2), than that of usually considered for the AFM phase. We find that for hybrid functionals, the amount of non-local exchange must first be calibrated before conclusions are drawn. Therefore, we first systematically optimize the α parameter and using it investigate the magnetic and electronic properties of the system. We present a theoretical interpretation of the experimental results and reproduce them satisfactorily.
authors.affiliation: Department of Physics, Faculty of Sciences, University of Isfahan (UI), Hezar Gerib Avenue, Isfahan 81746-73441, Iran.
authors.forename: M
authors.initials: M
authors.lastname: Yazdani-Kachoei
authors.affiliation: Department of Physics, Faculty of Sciences, University of Isfahan (UI), Hezar Gerib Avenue, Isfahan 81746-73441, Iran.
authors.forename: S
authors.initials: S
authors.lastname: Jalali-Asadabadi
authors.affiliation: Center for Computational Materials Science, University of Malakand, Chakdara, Pakistan.|bbottabad University of Science and Technology, Havelian, Pakistan.
authors.forename: Iftikhar
authors.initials: I
authors.lastname: Ahmad
authors.affiliation: Department of Mathematics, University of Massachusetts Boston, Boston, MA 02125, USA.
authors.forename: Kourosh
authors.initials: K
authors.lastname: Zarringhalam