The structural stability of CeFe12 is investigated by using first-principles calculation. The formation energies of CeFe12 relative to the Ce2Fe17 + bcc-Fe phase and to the CeFe2 + bcc-Fe phase are calculated with the assumptions of trivalency and tetravalency for Ce. Those values are compared with corresponding results in RFe12 for R= Nd, Sm, and Zr. Our results suggest that the tetravalent Ce is a promising stabilizer of the ThMn12 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 RFe12 where R is assumed to have a hypothetical valency on the basis of first-principles calculation.
@article{arxiv.1908.02926,
title = {Cerium as a possible stabilizer of ThMn$_{12}$-type iron-based compounds: A first-principles study},
author = {Yosuke Harashima and Taro Fukazawa and Takashi Miyake},
journal= {arXiv preprint arXiv:1908.02926},
year = {2020}
}