Giant magneto-optical Kerr effect and thermoelectric properties in CeBiPt half-Heusler by DFT

The mechanical, electronic, magneto-optic and thermoelectric properties of CeBiPt compound have been calculated based on density functional theory (DFT) calculations. This compound has ground state point in the ferromagnetic phase with elastic stability by large bulk modulus of 88.565[Formula: see text]GPa. Poisson’s coefficient of 0.257 represents the ionic bonds between atoms, while the anisotropy coefficient indicates the elastic isotropic nature of this compound. Also, phonon dispersion emphasizes to the dynamic stability of this compound. By the mBJ approximation, this case exhibits ferromagnetic behavior with a magnetic moment of 0.98[Formula: see text][Formula: see text]. Based on the magnetic behavior of this crystal, the Kerr effect angles ([Formula: see text]) are 3.6 ∘ at 3[Formula: see text]eV and [Formula: see text] at 5.4[Formula: see text]eV, respectively, therefore, the rotation angle of the ellipse light polarization ([Formula: see text]) in the edge of ultraviolet region shows a large polarization of light in the visible region. The negative Seebeck coefficient of CeBiPt compound at low temperature refers to the hole transfer, also the magnitude of the power factor at higher temperatures indicates this compound is suitable for use in power generator applications.