Abstract
This is an investigation of the atomic structure, opto-electronic and magnetic properties of SrAO(3)(A = Cr, Fe and Co) compounds using first principles method. The ferromagnetic behavior is found the most stable phase for SAO. The calculated Goldschmidt's tolerance factor values predict that the studied compounds have a stable structure. Moreover, the calculated formation energy shows that SrAO(3) compounds are thermodynamically stable. The calculated density of states shows that the present compounds are metal and the direction of the magnetic moments of SrCrO3 is anti parallel to its spin. The charge density contours display a mixture of the covalent and ionic bonds between the content atoms of SrAO(3) compounds. The optical parameters are calculated using the dielectric function real and imaginary parts. From the electronic and optical properties results, beneficial industrial applications can be expected for the present compounds.