Revealing the influence of the compression mechanism on the electronic structure and the related properties of CrF3

The influence of the compression mechanism on the unit cell of CrF3 is investigated by means of density functional theory. The experimental lattice parameters under different pressure values starting from the ambient pressure up to 9.12 GPa were optimized so as to relax the crystalline structures. To ascertain the effect of pressure on the structural properties, the electronic band structure, density of states, Fermi surface and chemical bonding were calculated. The electronic band structure explored the metallic nature of CrF3 and the density of states confirmed that. The density of states at Fermi level and the specific heat coefficient were obtained at different pressure values which show significant reduction occurs with increasing the pressure. It has been found that the pressure cause to push Cr-s/p orbitals to hybridize with F-s orbital at high energy region between 14.0 eV and 15.0 eV. Also it cause a small octahedral strain and reduce the bond lengths and angles in good agreement with the experimental values. Increasing the pressure leads to change the shape of Fermi surface. Further deep insight into the electronic structure can be obtained from the optical dielectric functions. The calculated optical properties confirmed that the pressure cause significant influence of the structure of CrF3.