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• W4308987710 abstract "Pyroxenes are one of the most important minerals in igneous rock with extremely varied compositions. Here, the structural, mechanical, magnetic, thermodynamic, and optoelectronic features of the SrYGe 2 O 6 (Y= Mn, Fe, and Co) in the monoclinic phase is presented by the density functional theory (DFT) investigation. The generated structures using GGA-PBE, GGA-PBSOL, and LDA exchange-correlation functional in a ferromagnetic ordering have lattice parameters that agree with the existing experimental data. All of the three structures are found mechanically stable by Born stability criteria. The most ductile material is SrCoGe 2 O 6 , whereas Poisson's ratio (σ) predicts that SrMnGe 2 O 6 is brittle. These have metallic nature for one spin state and semiconducting for another spin state, which confirms the half-metallic or half semiconducting nature. The direct type half-metallic gap for SrCoGe 2 O 6 , SrMnGe 2 O 6 and SrFeGe 2 O 6 are found as 1.76 eV, 1.252 eV, and 0.701 eV, respectively. A deep electronic structural configuration is analyzed by the bond population analysis. Effective masses of charge carriers and exciton binding energies revealed insight into the transport properties. The structures exhibit significant UV photon absorption, high visible photon reflectivity, and plasmon peaks of about 13 eV were seen in estimated loss function spectra. These characteristics collectively point to possible applications for these pyroxenes in optoelectronics and spintronics. • Born stability criteria determine that each of the three structures is mechanically stable. • SrCoGe2O6 is the most ductile material, but SrMnGe2O6 is predicted to be brittle by Poisson's ratio (σ). • These exhibit metallic properties for one spin state and semiconducting properties for another spin state, proving that they are either half metallic or half semiconducting. • The structures have well visible photon reflectivity, and considerable UV photon absorption and calculated loss function spectra show plasmon peaks of roughly 13 eV." @default.
• W4308987710 created "2022-11-20" @default.
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• W4308987710 date "2023-02-01" @default.
• W4308987710 modified "2023-09-27" @default.
• W4308987710 title "Understanding the impact of Y2+ (Y Mn, Fe, and Co) cations on physical properties of SrYGe2O6 clinopyroxene: A DFT insight" @default.
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• W4308987710 doi "https://doi.org/10.1016/j.jpcs.2022.111112" @default.
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