Abstract
Using ab-initio calculations, the electronic and magnetic properties of double perovskite oxide {text{Sr}}_2 {text{CrReO}}_6 with two type of strains: biaxial (along the [110]-direction) and hydrostatic (along [111]-direction) are investigated. The ground state of the unstrained system is half-metallic ferrimagnetic, due to a strong antiferromagnetic (AFM) coupling between Cr and Re atoms within both (GGA and GGA+U) exchange-correlation potentials. It is demonstrated that the robustness of half-metallicity can be preserved under the influence of both biaxial and hydrostatic strains. Interestingly, a transition from ferri-to-ferromagnetic is established due to Re spin flipping to that of the Cr ion (i.e. Cr and Re spin becomes parallel) within the GGA+U method for both biaxial and hydrostatic tensile strains of ge +2%. The strong confinement of orbitals due to tensile strain results in the decrease of electron hopping which further reduced the AFM coupling strength between Cr and Re atoms, this leads to a ferri-to-ferromagnetic transition. However, the GGA scheme holds the ferrimagnetic state with both kinds of strains. This work shows that tensile strain is a feasible way to optimize the magnetic properties of perovskite oxides, which are presumed to be beneficial for spintronic technology.
Highlights
Using ab-initio calculations, the electronic and magnetic properties of double perovskite oxide Sr2CrReO6 with two type of strains: biaxial and hydrostatic are investigated
Our calculations revealed that antiferromagnetic (AFM) coupling between Cr and Re, while ferromagnetic (FM) couplings are energetically favorable between the similar (Cr/Cr and Re/Re) ions, results in ferrimagnetic (FiM) ground state for the unstrained SCRO system
It is demonstrated that only Re spin-minority dyz+xz and dx2−y2 states are mainly responsible for metallicity, which leads the system to half-metal (HM) FiM
Summary
Using ab-initio calculations, the electronic and magnetic properties of double perovskite oxide Sr2CrReO6 with two type of strains: biaxial (along the [110]-direction) and hydrostatic (along [111]-direction) are investigated. Majewski et al experimentally confirmed the FiM state in SCRO at a low temperature of 10 K22 It is e xperimentally[30,31,32,33,34,35,36,37] and theoretically[38,39,40,41,42,43,44,45] found that strain often has a substantial influence on the electronic and magnetic properties of the systems, when an epitaxially films like LaAlO3 , SFMO, and SrMoO4 grown on the SrTiO3(MgO) substrate. This kind of spin flipping has many novel applications in data storage devices, switches, and optical d isplays[50]
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