The structural stability of CeFe$_{12}$ is investigated by using first-principles calculation. The formation energies of CeFe$_{12}$ relative to the Ce$_{2}$Fe$_{17}$ + bcc-Fe phase and to the CeFe$_{2}$ + bcc-Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. Those values are compared with corresponding results in $R$Fe$_{12}$ for $R=$ Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn$_{12}$ structure. We also show that the stabilizing effect of an element depends as much on the valency as on the size of the $R$ element by investigating $R$Fe$_{12}$ where $R$ is assumed to have a hypothetical valency on the basis of first-principles calculation.

中文翻译：

---

铈作为 ThMn12 型铁基化合物可能的稳定剂：第一性原理研究

通过第一性原理计算研究了CeFe$_{12}$的结构稳定性。计算CeFe$_{12}$相对于Ce$_{2}$Fe$_{17}$ + bcc-Fe相和CeFe$_{2}$ + bcc-Fe相的形成能与 Ce 的三价和四价假设。将这些值与 $R$Fe$_{12}$ 中 $R=$ Nd、Sm 和 Zr 的相应结果进行比较。我们的结果表明，四价 Ce 是一种很有前途的 ThMn$_{12}$ 结构稳定剂。我们还通过调查 $R$Fe$_{12}$ 表明元素的稳定作用取决于化合价和 $R$ 元素的大小，其中假定 $R$ 具有假设的化合价第一性原理计算的基础。