钙钛矿AuTe $_2$无公度晶体结构的旧难题和新型AuTe化合物的预测稳定性
Old puzzle of incommensurate crystal structure of calaverite AuTe$_2$ and predicted stability of novel AuTe compound
摘要：
结果表明，如果把AuTe $_2$看作是一个负电荷转移系统，那么长期以来困扰人们的无公度晶体结构问题就可以得到解决。使用现代计算方法，我们证明，与不相称的调制晶体结构的电荷重新分配发生在Au，但主要是在Te网站。这大大降低了产生这种独特晶体结构的库仑能量成本。同样的机制也解释了掺杂AuTe $_2$的超导电性。探索不同的Au-Te组成，我们还发现了一种以前未知的化合物AuTe，理论上非常稳定，我们预测了它的晶体结构。
英文摘要：
It is shown that the long-standing puzzle of incommensurate crystal structure of AuTe$_2$ can be solved, if this material is considered as a negative charge-transfer system. Using modern computational methods, we demonstrate that charge redistribution associated with incommensurate modulations of crystal structure occurs not so much on Au, but predominantly on Te sites. This substantially reduces Coulomb energy costs for creating such a unique crystal structure. The same mechanism also explains superconductivity of doped AuTe$_2$. Exploring different Au-Te compositions, we also discovered a previously unknown compound AuTe, which theoretically is very stable, and we predict its crystal structure.
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