A STRUCTURAL STUDY ON MFCL (M=CA, SR, BA) AND BAFX (X=BR, I)

Here we present the electronic band structure calculations of CaFCl, S rFCl, BaFCl, BaFBr and BaFI performed using tight binding linear muffi n-lin orbital method. The calculated ground state properties namely th e lattice parameters, bulk moduli and the pressure-volume relations we re found to be in good agreement with the experimental values. The ele ctronic band structure of these compounds were calculated at ambient a s well as in the high pressure region. The band gap values of these in sulating systems were calculated and compared with available experimen tal values. Ar high pressure these compounds exhibit the interesting p henomenon of band overlap metallization.