First-principles studies of electronic properties in lithium metasilicate (Li2SiO3)

Nguyen Thi Han, Vo Khuong Dien, Ngoc Thanh Thuy Tran, Duy Khanh Nguyen, Wu Pei Su, Ming Fa Lin

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


Lithium metasilicate (Li2SiO3), which could serve as the electrolyte material in Li+-based batteries, exhibits unique lattice symmetry (an orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, based on reliable first-principles calculations, are utilized to identify the critical multi-orbital hybridizations in Li-O and Si-O bonds, 2s-(2s, 2px, 2py, 2pz) and (3s, 3px, 3py, 3pz)-(2s, 2px, 2py, 2pz), respectively. This system shows a huge indirect gap of 5.077 eV. Therefore, there exist many strong covalent bonds, with obvious anisotropy and non-uniformity. On the other hand, the spin-dependent magnetic configurations are thoroughly absent. The theoretical framework could be generalized to explore the essential properties of cathode and anode materials of oxide compounds.

Original languageEnglish
Pages (from-to)24721-24729
Number of pages9
JournalRSC Advances
Issue number41
Publication statusPublished - 2020 Jun 29

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


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