Investigation with AB-initio method of structural, mechanical, electronic, and optical properties of AMn7O12(A= Ca, Cd, Sr) perovskite compounds

Daha sonra doldurulacThe structural, mechanical, electronic, and optical properties of rhombohedral AMn7O12 (A=Ca, Cd, and Sr) compounds are investigated using spin polarized generalized gradient approximation (GGA) for the exchange-correlation energy. For CaMn7O12, CdMn7O12 and SrMn7O12 compounds, the difference between the experimental lattice parameter values used in the calculations and the values obtained as a result of the structural optimization is less than 1%, 1,5% and 1,4%, respectively. It has been observed that the elastic constants calculated using the stress-strain relationship meet the Born stability criteria for the rhombohedral structure. The elastic modulus and other related quantities have also calculated and interpreted from these elastic constants. In the spin polarized state, all three compounds have a semi-metal electronic band structure. Finally, the real and imaginary parts of the frequency dependent dielectric function along the x and z axes and other optical functions have calculated.aktır