Pyroxene structures are ferromagnetic silicates that are found in abundance in the Earth’s crust and upper mantle, which crystallizes in orthorhombic and monoclinic systems. Here, we present a study using first-principles density functional theory approach in analyzing the structural, physical, optical and magnetic properties of XFeSi₂O₆ (X = Li, Na, K) pyroxenes in a monoclinic phase. The lattice parameters and lattice angles of the simulated structures in a ferromagnetic structural ordering were consistent with the available experimental data. The optical properties suggested that the structures have a high absorption of UV photons, high reflectivity for visible photons, and calculated loss function spectra show the presence of plasmon peaks near 15 eV–17 eV. The NaFeSi₂O₆ structure was found to be ductile and the KFeSi₂O₆ structure demonstrated an auxetic nature. All three compounds were found as ferromagnetic half-metals with a magnetic moment of 5.0μ_B. These properties suggest potential applications of such pyroxenes in optoelectronics and plasmonics.

辉石结构是铁磁性的硅酸盐，存在于地壳和上地幔中，并在斜方晶系和单斜晶系中结晶。在这里，我们提出使用第一原理密度泛函理论方法分析单斜相中XFeSi ₂ O ₆（X = Li，Na，K）辉石的结构，物理，光学和磁性的研究。在铁磁结构顺序中模拟结构的晶格参数和晶格角与可用的实验数据一致。光学性质表明，该结构对紫外线光子具有高吸收率，对可见光子具有高反射率，并且计算的损失函数光谱显示在15 eV–17 eV附近存在等离激元峰。硅铁发现₂ O ₆结构是延性的，并且KFeSi ₂ O ₆结构表现出膨胀性。所有三种化合物被发现为铁磁半金属与5.0μ的磁矩_乙。这些性质表明此类辉石在光电和等离激子学中的潜在应用。