多尺度晶体材料的原位表征技术与计算模拟研究进展

陈昆峰, 胡乾宇, 刘锋, 薛冬峰

Multi-scale Crystallization Materials: Advances in in-situ Characterization Techniques and Computational Simulations

CHEN Kunfeng, HU Qianyu, LIU Feng, XUE Dongfeng

图9 铌酸锂结构、缺陷、不同点缺陷的形成能与费米能的函数关系[82]

Fig. 9 Lithium niobate structure, defects and formation energy of different point defects as a function of Fermi energy[82] (a, b) Crystallographic structures of stoichiometric LN and congruent LN with anti-site NbLi4+ and VLi− defects. Green octahedra indicate NbO6 and LiO6; (c) Formation energies of different point defects (NbLi4+, VLi−, and NbLi4+ + VNb5−) in LN as a function of Fermi energy