AUTHOR=Khuong Dien Vo , Thi Han Nguyen , Nguyen Thi Dieu Hien , Huynh Thi My Duyen , Pham Hai Duong , Lin Ming-Fa 

TITLE=Geometric and Electronic Properties of Li2GeO3

JOURNAL=Frontiers in Materials

VOLUME=7

YEAR=2020

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2020.00288

DOI=10.3389/fmats.2020.00288

ISSN=2296-8016

ABSTRACT=<p>The 3D ternary Li<sub>2</sub>GeO<sub>3</sub> compound, which could serve as the electrolyte material in Li<sup>+</sup>-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-(2p<sub><italic>x</italic></sub>, 2p<sub><italic>y</italic></sub>, 2p<sub><italic>z</italic></sub>) and (4s, 4p<sub><italic>x</italic></sub>, 4p<sub><italic>y</italic></sub>, 4p<sub><italic>z</italic></sub>)-(2s, 2p<sub><italic>x</italic></sub>, 2p<sub><italic>y</italic></sub>, 2p<sub><italic>z</italic></sub>), 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.</p>