Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential

作者：Cherifi Amina; Mesri Dalila; Amar Amina; Laksari Souraya; Sayede Adlane^*; Benhelal Omar; Chahed Abbes

来源：Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 2016, 230(5-7): 1015-1028.

DOI：10.1515/zpch-2015-0711

• DFT
• FP-LAPW
• GGA
• mBJ
• Electronic Structure
• Optical Properties

We report first principle study of Nowotny Chimney Ladder suicide Os2Si3, calculated using the full-potential augmented plane-wave method based on the density functional theory. Thus, total energies and energy gap values were determined within the local density and conjugate gradient approximations, using also their correction called: the modified Becke-Johnson potential, in order to treat the exchange-correlation potential energy. Our results show that this compound exhibits semiconducting character with a direct gap at the Gamma point of the Brillouin zone, which is confirmed by other experimental and theoretical works. Results on hand structures, density of states, and charge-density distributions are presented. In addition, we performed calculations of optical properties by determining the complex dielectric function from which are derived the other parameters.

• 出版日期2016-5