Geometric and Electronic Properties of Li2GeO3
Vo Khuong Dien, Nguyen Thi Han, Thi Dieu Hien Nguyen, Thi My Duyen Huynh, Hai Duong Pham, Ming‐Fa Lin
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.