Structural stabilities, robust half-metallicity, magnetic anisotropy, and thermoelectric performance of the pristine/Ir-doped SrCaOsO: strain modulations.

Half-metallic (HM) ferromagnetic (FM)/ferrimagnetic (FIM) materials with a large energy-gap ( ) and high magnetocrystalline anisotropy energy (MAE) are receiving consideration for their potential usage in solid-state electronic devices. This study explores various traits of the pristine (prs.)/Ir-doped (dop.) SrCaOsO structure using calculations, where Ir is doped at the Os-site. To determine the synthesis feasibility of the structures under ambient conditions, the formation energy, elastic constants, and phonon curves are determined. The prs. structure manifests a FM semiconducting nature with an of 0.048 eV. Strikingly, the Ir-dop. structure becomes HM FIM because additional electrons provided by the dopant (Ir) cause a repulsion in the Os t spin-minority channel, resulting in conductivity. Conversely, an of 1.15 eV in the spin-majority channel exists, which is high enough to keep the HM state stable. The computed partial spin-moment on the Os in the prs. system is 1.19 . In the Ir-dop. system it is 1.09/-1.39 on the Os/Ir ion holding an Os/Ir state with electronic distributions of 5d(t ↑t ↓e ↑e )/5d(t ↑t ↓e ↑e ) with . Further, the spin-magnetization density isosurfaces assist in determining the values and FM/FIM state of the prs./Ir-dop. system holding a Curie temperature ( ) of 185/171 K. Besides this, we computed the thermoelectric properties of the prs./Ir-dop. motifs; the figure of merit (0.33/0.02), Seebeck coefficient (147/30 μV K), and low thermal conductivity (0.21/0.71 × 10 Ωm s) at 300 K highlight their potential for conversion devices. Interestingly, a semiconducting-to-HM transition is predicted at a crucial compressive strain of -3% in the prs. structure. Conversely, the HM state in the dop. structure displays robustness against strain. Additionally, it is shown that an applied tensile strain can significantly improve , while compressive strains illustrate a positive impact on the value.