Electronic and Magnetic Properties of LiMnO₂ Compound

The trend of using Lithium in modern life is increasing rapidly. This chapter calculates the electronic and magnetic properties of LiMnO2 compounds, which are based on density functional theory (DFT) by using the Vienna Ab-initio Simulation Package (VASP) software. The number of energy states characterizes the density of states (DOS) in an infinitely small energy band, which provides all the necessary information about the multi-orbital recombination of chemical bonds in the LiMnO2 structure. The diverse phenomena produced by atoms, orbitals, and spins deserve closer investigation. The different orbitals and atoms dominate at distinct regions; however, both configurations have indirect bandgaps and exhibit semiconductor behavior. Very interestingly, the various van Hove singularities are capable of providing rather useful messages such as energies, corresponding prominent structures, indicating the atom- and orbital-dependent ionization ones, and more orbital contributions become close to the Fermi level through the interlayer orbital mixings.