Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe): An ab initio study  

作　　者：Hayat Ullah Azra Sarwar Sajad Ali Rabah Khenata Abdelmadjid Bouhemadou Saad Bin-Omran 

机构地区：[1]Department of Physics,Women University of Azad Jammu&Kashmir Bagh 10250,Pakistan [2]Department of Physics,Abdul Wali Khan University,Mardan,23200,KP,Pakistan [3]LPQ3M Laboratory,Institute of Science and Technology,University of Mascara,29000,Mascara,Algeria [4]Laboratory for Developing New Materials and Their Characterization,Farhat Abbas University Setif l,19000,Setif,Algeria [5]Department of Physics and Astronomy,College of Science,King Saud University,P.O.Box 2455,Riyadh,11451,Saudi Arabia

出　　处：《Journal of Rare Earths》2024年第3期562-569,I0005,共9页稀土学报（英文版）

基　　金：Project supported by the Higher Education of Pakistan Under National Research Grant Program(NRPU)(Grant No:14408/NRPU/R&D/HEC/20212021)。

摘　　要：Computational calculations using density functional theory(DFT) were performed for the first time using the full potential linearized augmented plane wave plus local orbital method(FP-LAPW + LO) to determine the structural, elastic, electronic and magnetic properties of europium-based cubic perovskites EuYO_(3)(Y=Cr, Mn, Fe). The exchange correlation potentials of GGA along with some analytical methods were adopted for the computation of structural and elastic properties. Moreover, the GGA + U formalism was also added for obtaining more precise electronic and magnetic properties, particularly to address the Eu-4f and Y-3d orientations in the spin-polarized double cell symmetry. The observed lattice parameters of these compounds are consistent with experiment. The observed bulk moduli predict that EuCrO_(3) is harder and less compressible than EuMnO_(3) and EuFeO_(3). The calculated tolerance factors of these compounds are within the cubic symmetry range. Our computed critical radius of EuCrO_(3) shows that EuCrO_(3) has a larger migration energy. Based on their elastic properties, these compounds are ductile in nature. We also computed the thermal properties of these compounds. The band structures and density of states show that these compounds are metallic in character. The lowest ground state energy and magnetic moments of these compounds expose their ferromagnetic nature. The metallic nature and strong ferromagnetism of these compounds make them promising applicants for application in spintronic.

关 键 词：Perovskites GGA+U Elastic constants Band structure Magnetic moments Rare earths 

分 类 号：TB34[一般工业技术—材料科学与工程]