npj:氧化钛电子化合物材料—预测的电子新位置
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针对以上问题,来自中国吉林大学马琰铭教授课题组利用自主研发的CALYPSO方法与软件,研究提出了通常用作涂料和防晒剂的二氧化钛(TiO2)转而用作电子材料的可能性,探索了Ti-O体系在高压下不同化学计量配比的晶体结构。研究结果指出除已知的TiO2外,在富Ti区,TixO(x=2-6)都能形成稳定的电子材料,揭示了当金属Ti的含量超过O的两倍以上,价电子转移到晶格间隙,形成了新型电子化合物材料。本工作不仅提供了压力诱导形成反常规计量化学配比电子材料的典型范例,还表明了CALYPSO方法和软件在新型功能材料设计领域发挥着越来越重要的作用。
该文近期发表于npj Computational Materials 4: 70 (2018),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Predicting the structure and stability of titanium oxide electrides
Xin Zhong, Meiling Xu, Lili Yang, Xin Qu, Lihua Yang, Miao Zhang, Hanyu Liu & Yanming Ma
The search for new inorganic electrides has attractedsignificant attention due to their potential applications in transparentconductors, battery electrodes, electron emitters, as well as catalysts forchemical synthesis. However, only a few inorganic electrides have beensuccessfully synthesized thus far, limiting the variety of electride examples. Here,we show the stabilization of inorganic electrides in the Ti-rich Ti–O systemthrough first-principles calculations in conjunction withswarm-intelligence-based CALYPSO method for structure prediction. Besides theknown Ti-rich stoichiometries of Ti2O, Ti3O, and Ti6O,two hitherto unknown Ti4O and Ti5O stoichiometries arepredicted to be thermodynamically stable at certain pressure conditions. Wefound that these Ti-rich Ti–O compounds are primarily zero-dimensionalelectrides with excess electrons confined in the atom-sized lattice voids orbetween the cationic layers playing the role as anions. The underlyingmechanism behind the stabilization of electrides has been rationalized in termsof the excess electrons provided by Ti atoms and their accommodation of excesselectrons by multiple cavities and layered atomic packings.The present results provide a viable direction for searching for practicalelectrides in the technically important Ti–O system.
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