The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional (EV-GGA). We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase (Zinc Blend structure) for this crystal.
M. Mirfenderski, , H. Akbarzadeh, and A. Mokhtari, (2019). Study of electronic and Structural Properties of CaS. Iranian Journal of Physics Research, 3(3), 223-232.
MLA
M. Mirfenderski, , , H. Akbarzadeh, , and A. Mokhtari, . "Study of electronic and Structural Properties of CaS", Iranian Journal of Physics Research, 3, 3, 2019, 223-232.
HARVARD
M. Mirfenderski , H. Akbarzadeh , A. Mokhtari (2019). 'Study of electronic and Structural Properties of CaS', Iranian Journal of Physics Research, 3(3), pp. 223-232.
CHICAGO
M. Mirfenderski, H. Akbarzadeh and A. Mokhtari, "Study of electronic and Structural Properties of CaS," Iranian Journal of Physics Research, 3 3 (2019): 223-232,
VANCOUVER
M. Mirfenderski , H. Akbarzadeh , A. Mokhtari Study of electronic and Structural Properties of CaS. Dear user; Recently we have changed our software to Sinaweb. If you had already registered with the old site, you may use the same USERNAME but you need to change your password. To do so at the first use, please choose, 2019; 3(3): 223-232.
