The effect of Ce dilution on the ferromagnetic ordering and Kondo behavior of CeRuPO

Abstract

The structural, electronic and magnetic properties and Kondo behavior of Ce1−xLaxRuPO(x=0, 0.25, 0.5, 0.75 and 1) alloys are investigated using density functional theory by utilizing Wien2k package. The exchange-correlation potential is treated with the generalized gradient approximation (GGA). Moreover, the GGA+U approach (where U is the Hubbard correlation term) is employed to treat the f-electrons properly. We also present a comparative study between the electronic structure and magnetic properties of these alloys within GGA and GGA+U approaches. The calculated lattice parameters and bulk moduli of these alloys as a function of x are in the best agreement with Vegard's linear rule. The total and partial electron density of states and linear coefficient of electronic specific heat of these alloy within GGA and GGA+U are investigated and compared. The effect of La substitution on the Kondo behavior of CeRuPO compound is investigated. © 2016 Elsevier B.V.