Electronic and Magnetic Properties of LiMnO2 Compound

Le Vo Phuong Thuan, Ming Fa Lin

研究成果: Chapter


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.

主出版物標題Energy Storage and Conversion Materials
主出版物子標題Properties, Methods, and Applications
發行者CRC Press
出版狀態Published - 2023 1月 1

All Science Journal Classification (ASJC) codes

  • 工程 (全部)
  • 化學工程 (全部)
  • 環境科學 (全部)
  • 材料科學(全部)


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