Electronic and Magnetic Properties of LiMnO2 Compound

Le Vo Phuong Thuan, Ming Fa Lin

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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.

Original languageEnglish
Title of host publicationEnergy Storage and Conversion Materials
Subtitle of host publicationProperties, Methods, and Applications
PublisherCRC Press
Pages119-136
Number of pages18
ISBN (Electronic)9781000868722
ISBN (Print)9781032434216
DOIs
Publication statusPublished - 2023 Jan 1

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Chemical Engineering
  • General Environmental Science
  • General Materials Science

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