اثر اسپین مدار بر خواص اپتیکی ساختارپیروسکایت معکوس ca3pbo در فاز مکعبی
چکیده(به انگلیسی؛ چکیدهی فارسی در دسترس نیست)
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 all, the lattic constant in zero pressure was optimized and then we focused on electronic and optical properties of this structure. the analyzing of band structure with energy density of stste of optical and total density of state have been done for that structure and we saw that effect of spin orbit had a considerable effect on the energy band structures also on gap state of structure. optical constant includes, dielectric function, red and imaginary function, index reflective, optical reflectivity, conductivity loss function electron energy to 35ev are estimated approximation gga.existing peaks in imaginary parts of dielectric function with low energy are due to photon absorption by electron and transition from 6p pb orbital on valence band to 3d ca orbital . in this project, the optical properties of inverse cubic perovskites was investigated for the first time. unfortunetly any other experiencial and theoretical works in this field has not been done. in order to compare the conclusions together. we hope that investigated conclusions would be in true direction with other projects that are going to be in future.