Ab-initio calculations of magnetic and optical properties of 3x3 supercell of TiX$_2$ (X = S, Se and Te) compounds under the effect of externally applied electric field and strain (2004.12632v1)

Abstract: The magnetic and optical properties of titanium dichalcogenide compounds, TiX$_2$ (X = S, Se and Te) have been calculated by first principles calculations using density functional theory (DFT) as implemented in SIESTA code. A 3x3 supercell of the compounds is taken in this study to be able to tune the properties obtained from the unit cell of these compounds. With magnetic states (ferromagnetic nature) as the attained ground state, spin polarized calculations are performed to obtain the mentioned properties. Further, with spin polarization into effect, external electric field (along z-direction) and biaxial strain (along x and y-directions) is employed to study their effect on these properties. The effect of biaxial strain on the geometry of the compounds is also studied. It is observed that the pristine supercell of the compounds possess a good amount of magnetic moment and this can be modulated using the applied field and strain. For the optical properties, polarized light along the z-direction (c axis) is used. These properties include the calculation of real & imaginary parts of dielectric function, absorption coefficient, reflectance, optical conductivity and refractive index in 0-25 eV energy range. Various modulations of these properties are observed including the blue-shifts and red-shifts of energies with highest peaks in the visible region and also shifting of energies to other regions of the electromagnetic spectrum. Hence, with the tunable magnetic and diverse optical properties, the compounds can be useful in the field of spintronics and in making various optical devices.