LiMn2O4 shows an overlap of electron path which reveals the metallic properties whereas for LiMnO4 there exists a band gap around 0.852 eV. From elastic tensor analysis anisotropic behavior is observed. But for LiMn2O4, Linear compressibility shows complete isotropic behavior. The contribution at the fermi level mainly comes from the O 2p and Mn 3d states. The electron- and hole-like sheets make the complex multi sheet. The highest reflectivity (~80%) was observed for LiMnO4 at ~ 17 eV in the IR-visible-UV region. The higher value of heat capacity for LiMnO4 indicates that it is softer compared to LiMn2O4.

DFT simulation; Electronic and optical properties; Vibrational properties;