The structural, electronic, magnetic and optical properties of the binary Heusler alloy CaF3

Abstract

The structural, electronic, magnetic and optical properties of the binary Heusler alloy CaF₃ have been investigated using a first-principles approach based on density functional theory. The predicted structure of CaF₃ and the structure of the Heusler alloy at pressures from 0 to 100 GPa are investigated, and it is found that the $\mathrm{Pm}\overline{3}n$ structure has the lowest energy and its most stable state is the ferromagnetic state in the whole range of pressures investigated, and verified to satisfy the stability thermodynamically, mechanically, and dynamical. Subsequently, the bandgap, the magnetic moment, and the spin polarisability of the $\mathrm{Pm}\overline{3}n$ structure near the Fermi energy level at 0 GPa, show semi-metallic properties and can be maintained up to 10 GPa. Finally, the reflectance, refractive index, and absorption coefficient are used to explain the optical properties of the $\mathrm{Pm}\overline{3}n$ structure, and it is found that the reflectance is almost close to 100% in the visible region, which implies that it can be used as a reflective material in the visible light range. The characterization study of binary Heusler alloy CaF₃ research study helps in the design and optimization of spintronic devices and optoelectronic devices.