in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

Abstract: This paper proposes a modified energy saving glass (MESG) for energy management of air conditioning system and transmission improvement of in-service and applicable frequency bands. For a typical float glass, the transmission of IR signals is about 98.2% which diminishes to 43% by the deployment of an ESG. Utilization of ESGs although yields energy consumption reduction, but simultane...

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

 Electronic properties of heavy Fermion superconductors PuCoGa5 and PuRhGa5 consisting of density of states, band structure and the Fermi surface have been calculated based on density functional theory in the local spin density approximation plus on site Coulomb correlation (LSDA+U). Calculated density of states is in overall consistency with a photo emission experiment. The bands with f charac...