here first and second term in the equation (3) represents coulomb potential whereas last term is exchange-correlation potential.
The exchange and correlation effects were taken in to account by using PBE-sol exchange correlation technique for treatment of electronic interactions in ZnGa2S4 and CdGa2S4 crystal compounds. The aim behind adoption of PBE-sol exchange correlation technique is that it recoups the prime gradient expansion for exchange and jallium surface potential are exactly replicate by regulate its correlation piece also it is inadequate to forecast the wide range communication in atomic crystalline solids result in the form that total energy dependent properties is well agree with experimental one. For electronic structure calculation lattice constants of ZnGa2S4 are taken to be a=b= 9.76, c=19.63 Ǻ and for CdGa2S4 it is a=b= 5.54, c=10.94 Ǻ. To achieve convergence of eigen values, wave function presents in the interstitial zone were expended in plane waves with cut-off Kmax=4/RMT, where RMT act as least atomic orbital radius and Kmax is represented as largest k vector magnitude in the plane wave expansion. The spherical MT radius in both ZnGa2S4 and CdGa2S4 compounds were taken to 9 a.u. We used a sampling of about …show more content…
After well understanding of band gap and DOS nature we move towards optical properties calculation which describes nature of light inside medium and their response is described by means of frequency dependent dielectric function as shown in Fig. 3(a) and (b) for ZnGa2S4 and CdGa2S4 compounds. We can evaluate imaginary term of dielectric function by adding entire available interband changeover among Valence band and conduction band for a set of k-vectors over Brillouin
The exchange and correlation effects were taken in to account by using PBE-sol exchange correlation technique for treatment of electronic interactions in ZnGa2S4 and CdGa2S4 crystal compounds. The aim behind adoption of PBE-sol exchange correlation technique is that it recoups the prime gradient expansion for exchange and jallium surface potential are exactly replicate by regulate its correlation piece also it is inadequate to forecast the wide range communication in atomic crystalline solids result in the form that total energy dependent properties is well agree with experimental one. For electronic structure calculation lattice constants of ZnGa2S4 are taken to be a=b= 9.76, c=19.63 Ǻ and for CdGa2S4 it is a=b= 5.54, c=10.94 Ǻ. To achieve convergence of eigen values, wave function presents in the interstitial zone were expended in plane waves with cut-off Kmax=4/RMT, where RMT act as least atomic orbital radius and Kmax is represented as largest k vector magnitude in the plane wave expansion. The spherical MT radius in both ZnGa2S4 and CdGa2S4 compounds were taken to 9 a.u. We used a sampling of about …show more content…
After well understanding of band gap and DOS nature we move towards optical properties calculation which describes nature of light inside medium and their response is described by means of frequency dependent dielectric function as shown in Fig. 3(a) and (b) for ZnGa2S4 and CdGa2S4 compounds. We can evaluate imaginary term of dielectric function by adding entire available interband changeover among Valence band and conduction band for a set of k-vectors over Brillouin