Electronic and optical properties of the thio-apatites phases Ba${}_5$(VS${}_{\alpha }$O${}_{\beta }$)${}_3$X [X=Cl, F, Br, I]: impact of multiple anionic substitution

Smritijit Sen, Houria Kabbour

A systematic study of the electronic structure and optical properties of the thio-apatites Ba${}_5$(VS${}_{\alpha }$O${}_{\beta }$)${}_3$X (X= Cl, F, Br, I) is carried out through first principles densit…