101. Geometric and Electronic Properties of Li2GeO3
- Author
-
Vo Khuong Dien, Nguyen Thi Han, Thi Dieu Hien Nguyen, Thi My Duyen Huynh, Hai Duong Pham, and Ming-Fa Lin
- Subjects
Materials science ,multi-orbital hybridizations ,Materials Science (miscellaneous) ,solid-state electrolytes ,02 engineering and technology ,010402 general chemistry ,DFT ,lcsh:Technology ,01 natural sciences ,chemistry.chemical_compound ,Anisotropy ,Electronic band structure ,lcsh:T ,Charge density ,021001 nanoscience & nanotechnology ,lithium batteries ,0104 chemical sciences ,Chemical bond ,chemistry ,Li2GeO3 ,Chemical physics ,Density of states ,Orthorhombic crystal system ,Lithium oxide ,0210 nano-technology ,Ternary operation - Abstract
The 3D ternary Li2GeO3 compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The essential properties are fully explored through the first-principles method. In the delicate calculations and analyses, the main features of atom-dominated electronic energy spectrum, space-charge distribution, and atom-/orbital-projected density of states are sufficient to identify the critical multi-orbital hybridizations of the chemical bonds: 2s-(2px, 2py, 2pz) and (4s, 4px, 4py, 4pz)-(2s, 2px, 2py, 2pz), respectively, for Li-O and Ge-O. This system possesses a large indirect gap of Eg = 3.77 eV. There exist a lot of significant covalent bonds, with an obvious non-uniformity and anisotropy. In addition, spin-dependent magnetic configurations are completely absent. The theoretical framework could be developed to investigate the important features of anode and cathode materials related to lithium oxide compounds.
- Published
- 2020