Electronic, Optical and Elastic Properties of Cu2CdGeSe4: A First-Principles Study

Optical and electronic properties of lithium thiogallate (LiGaS2): experiment and theory

“…The band gap was experimentally determined by the cross point between abscissa axis and the line of the absorption spectrum. As the Tran-Blaha modied Becke-Johnson potential with Hubbard parameter U (TB-mBJ+U) [25][26][27][28][29][30] technique has been successfully applied to study the electronic structure and optical properties of different families of suldes, [31][32][33][34][35][36][37][38] it is also applied in the current study. The theoretical result was veried by comparing it with experimental data.…”

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

“…The computing iterations were carried out until reaching the condition q = ∫ |ρ n − ρ n−1 | dr ≤ 10 −4 , where ρ n (r) and ρ n−1 (r) are ascribed to the charge density of the present and previous iterations, respectively, as it is generally proposed to follow in the case of (Cu,Tl) 2 B II D IV X 4 -type sulfides and selenides. 6,34,50,52,61 When reaching the best coincidence of the given theoretical data with the experimental measurements regarding features of the energy allocation of electronic states in the vicinities of the valence band area of Tl 2 HgGeSe 4 and E g value, then, we calculate the optical constants of this compound using a 5000 k-point grid. In particular, the imaginary portion of the complex dielectric function is expressed by the following equation (1 ) ( )…”

“…We used a grid amounting to 1000 k -points for Brillouin zone sampling via its irreducible wedge. The computing iterations were carried out until reaching the condition q = ∫|ρ n – ρ n –1 | d r ≤ 10 –4 , where ρ n ( r ) and ρ n –1 ( r ) are ascribed to the charge density of the present and previous iterations, respectively, as it is generally proposed to follow in the case of (Cu,Tl) 2 B II D IV X 4 -type sulfides and selenides. ,,,, …”