Effect of stresses in electronic properties of chromium disilicide

A detailed theoretical study of electronic properties of chromium disilicide CrSi 2 under isotropic and anisotropic pressure has been performed by means of linearized augmented plane wave method. It has been found that in case of isotropic deformation the indirect and first direct gaps decrease linearly with the rise of the pressure but with different rates. A similar behavior was observed for uniaxial stress, while this dependence is more complicated and not linear. When the crystal structure is being 106% stretched, chromium disilicide becomes a direct-gap semiconductor with energy gap of about 0.31 eV.