论文标题
Li $ _2 $ GEO $ _3 $的几何和电子特性
Geometric and Electronic Properties of Li$_2$GeO$_3$
论文作者
论文摘要
3D三元李$ _2 $ GEO $ _3 $化合物可以用作基于Li+的电池中的电解质材料，表现出异常的晶状体对称性（Orthorhombic Crystal），带状结构，电荷密度分布和状态的密度。通过第一原理方法对基本属性进行了充分的探索。在精致的计算和分析中，状态的原子主导的电子能谱，空间充电分布和原子/轨道质量密度的主要特征是确定化学键的关键多轨道杂交：2s-（2p $ _x，2p $ _x $ _y $ _y $，2p $ _sx），以及（4SP），4SP（4SP） 4p $ _y $，4p $ _z $） - （2s，2p $ _x $，2p $ _y $，2p $ _z $），用于li-O和ge-o。该系统具有EG = 3.77 eV的较大间接间隙。存在许多显着的共价键，具有明显的不均匀性和各向异性。另外，完全不存在自旋依赖性磁性构型。可以开发理论框架来研究与氧化锂化合物有关的阳极和阴极材料的重要特征。
The 3D ternary Li$_2$GeO$_3$ 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 suffi$cient to identify the critical multi-orbital hybridizations of the chemical bonds: 2s-(2p$_x, 2p$_y$, 2p$_z$) and (4s, 4p$_x$, 4p$_y$, 4p$_z$)-(2s, 2p$_x$, 2p$_y$, 2p$_z$), 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.
