首页|Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO3(Y=Cr,Mn,Fe):An ab initio study

Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO3(Y=Cr,Mn,Fe):An ab initio study

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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 perov-skites EuYO3(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 EuCrO3 is harder and less compressible than EuMnO3 and EuFeO3.The calculated tolerance factors of these compounds are within the cubic symmetry range.Our computed critical radius of EuCrO3 shows that EuCrO3 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.

PerovskitesGGA+UElastic constantsBand structureMagnetic momentsRare earths

Hayat Ullah、Azra Sarwar、Sajad Ali、Rabah Khenata、Abdelmadjid Bouhemadou、Saad Bin-Omran

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Department of Physics,Women University of Azad Jammu & Kashmir Bagh 10250,Pakistan

Department of Physics,Abdul Wali Khan University,Mardan,23200,KP,Pakistan

LPQ3M Laboratory,Institute of Science and Technology,University of Mascara,29000,Mascara,Algeria

Laboratory for Developing New Materials and Their Characterization,Farhat Abbas University Setif 1,19000,Setif,Algeria

Department of Physics and Astronomy,College of Science,King Saud University,P.O.Box 2455,Riyadh,11451,Saudi Arabia

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Higher Education of Pakistan Under National Research Grant Program(NRPU)Higher Education of Pakistan under National Research Grant Program(NRPU)Grant No:20-14408/NRPU/R&D/HEC/2021 2021 and Researchers Supporting Project at King Saud University in Riyadh,Saudi Arabia resp

14408/NRPU/R&D/HEC/2021 2021RSP2024R82

2024

10.1016/j.jre.2023.04.012

稀土学报(英文版)
中国稀土学会

稀土学报(英文版)

CSTPCDEI
影响因子：1.3
ISSN：1002-0721
年,卷(期)：2024.42(3)
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