论文标题
第一原则对锂硅酸盐中电子特性的研究（LI2SIO3）
First-principles studies of electronic properties in Lithium metasilicate (Li2SiO3)
论文作者
论文摘要
锂硅酸盐（LI2SIO3）引起了极大的兴趣，作为一种有前途的电解质材料，可在锂电池中使用。但是，它的电子特性仍未得到充分了解。在这项工作中，采用了密度功能理论计算，我们的计算发现LI2SIO3表现出独特的晶格对称性（正骨晶体），价和传导带，电荷密度分布和Van Hove奇异性。分别确定了精致的分析，分别确定了li-o和si-o键2s-（2s，2px，2py，2pz）和（3s，3px，3py，3py，3pz）的关键多轨道杂交。特别是，该系统显示了5.077 eV的巨大间接差距。因此，存在许多强大的共价键，具有明显的各向异性和不均匀性。另一方面，完全不存在自旋依赖性磁性构型。可以将理论框架推广以探索阴极和氧化物化合物的阳极材料的基本特性。
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density functional theory calculations were adopted, our calculations find out that Li2SiO3 exhibits unique lattice symmetry (orthorhombic crystal), valence and conduction bands, charge density distribution, and van Hove singularities. Delicate analyses, 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 was identified. In particular, 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.
