Investigation of electronic, optical and structural properties of bexzn(1-x) o ternary compounds

Recently, one of the most popular simulation program used to examine the physical properties of the crystalline material is Accelrys Material Studio's CASTEP package. With this program, electronic, optical, mechanical and phonon properties of such materials can be viewed. Before analysis the zinc based structure, Fe, Al and AlAs structures have been studied using CASTEP. The results obtained in these structures were found to be consistent with those in previous studies. After the test studies, the electronic and optical properties of BexZn1-xO (0-0.25-0.5-0.75-1.0) alloys are examined. Density of states (DOS), partial density of states (PDOS), total energy, energy band structure, elastic and optical properties of these alloys were performed and graphs were plotted and compared with previous studies. While bulk moduli, band gap energy, absorption, density of states and reflectivity are increasing with increasing Be density; lattice constants, static dielectric constants and refractive index are decreasing with increasing Be density. Key Words: CASTEP, DOS, PDOS, Total energy, BexZn1-xO compounds.