AuGe和Yb $_{3}$的电子结构相互作用和晶体结构的异常发展
Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$
摘要：
采用密度泛函理论（DFT）的第一性原理计算方法研究了Yb AuIn和Yb $_{3}$ AuGe $_{2}$ In $_{3}$的电子结构与六方晶胞参数之间的关系.计算结果表明，YbAuIn是一个中间价体系，Yb 4 \textit{f}态钉扎在费米能级上，而Yb $_{3}$ AuGe $_{2}$ In $_{3}$更接近整数价，Yb 4 \textit{f}态全部被占据.在LaAuIn和LuAuIn类似物上进行的结构弛豫揭示了在Yb中的\textit{c}参数的扩展$_{3}$ AuGe $_{2}$在$_{3}$中可归因于与中间价Yb相比二价Yb的尺寸更大。
英文摘要：
First-principles calculations within the DFT are employed to investigate the relationship between the electronic structure and the unexpected features of the hexagonal cell parameters of YbAuIn and Yb$_{3}$AuGe$_{2}$In$_{3}$. Calculations indicate that YbAuIn is an intermediate valent system with one Yb 4\textit{f} state pinned to the Fermi level, while Yb$_{3}$AuGe$_{2}$In$_{3}$ is closer to integer valency with all Yb 4\textit{f} states occupied. Structural relaxations performed on LaAuIn and LuAuIn analogs reveal that expansion of the \textit{c}-parameter in Yb$_{3}$AuGe$_{2}$In$_{3}$ is attributable to larger size of the divalent Yb compared with intermediate valent Yb.
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