Nguyen Thi Dieu Hien, Pham Hai Duong, Lin Shih-Yang, Lin Ming-Fa
Department of Physics, National Cheng Kung University Tainan 701 Taiwan
Department of Physics, National Chung Cheng University Chiayi 62102 Taiwan.
RSC Adv. 2020 Apr 7;10(24):14071-14079. doi: 10.1039/d0ra00818d. eCollection 2020 Apr 6.
3D ternary LiTiO, a Li-based battery anode, presents an unusual lattice symmetry (triclinic crystal), band structure, charge density, and density of states under first-principles calculations. It is a large direct-gap semiconductor with ∼ 2.98 eV. The atom-dominated valence and conduction bands, the spatial charge distribution and the atom- and orbital-decomposed van Hove singularities are available for delicate identifications of multi-orbital hybridizations in Li-O and Ti-O bonds. The extremely non-uniform chemical environment, which induces very complicated hopping integrals, directly arises from the large bonding fluctuations and the highly anisotropic configurations. Also, the developed theoretical framework is very useful for fully understanding cathodes and electrolytes of oxide compounds.
三维三元锂钛氧化物（一种锂基电池负极材料）在第一性原理计算下呈现出不寻常的晶格对称性（三斜晶体）、能带结构、电荷密度和态密度。它是一种具有约2.98电子伏特的大直接带隙半导体。以原子为主导的价带和导带、空间电荷分布以及原子和轨道分解的范霍夫奇点，可用于精细识别Li-O和Ti-O键中的多轨道杂化。这种极其不均匀的化学环境会导致非常复杂的跳跃积分，它直接源于较大的键波动和高度各向异性的构型。此外，所建立的理论框架对于全面理解氧化物化合物的正极和电解质非常有用。
