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• W4386069850 abstract "An underestimation of the fundamental band gap values by the density functional theory within the local density approximation and associated approaches is a well-known challenge of ab initio electronic structure computations. Motivated by recent optical experiments [D. Santos-Cottin et al., arXiv:2301.08014], we have revisited first-principles results obtained earlier for ${mathrm{EuCd}}_{2}{mathrm{As}}_{2}$ and extended the computational studies to the whole class of systems ${mathrm{EuCd}}_{2}{phantom{rule{4pt}{0ex}}X}_{2}$ ($X=mathrm{P}$, As, Sb, Bi), to ${mathrm{EuIn}}_{2}{phantom{rule{4pt}{0ex}}X}_{2}$ ($X=mathrm{P}$, As, Sb), and to nonmagnetic ${mathrm{AEIn}}_{2}{mathrm{As}}_{2}$ ($AE=mathrm{Ca}$, Sr, Ba) employing a hybrid functional method. We find that our approach provides the magnitude of the energy gap for ${mathrm{EuCd}}_{2}{mathrm{As}}_{2}$ in agreement with the experimental value. Actually, our results indicate that ${mathrm{EuSn}}_{2}{mathrm{As}}_{2}, {mathrm{BaIn}}_{2}{mathrm{As}}_{2}, {mathrm{EuCd}}_{2}{mathrm{Bi}}_{2}$ and ${mathrm{EuCd}}_{2}mathrm{SbBi}$ are robust topological insulators, while all other compounds are topologically trivial semiconductors. The trivial band gaps of ${mathrm{EuCd}}_{2}{mathrm{P}}_{2}, {mathrm{EuCd}}_{2}{mathrm{As}}_{2}$, and ${mathrm{EuCd}}_{2}{mathrm{Sb}}_{2}$ are in the range of 1.38--1.48 eV, 0.72--0.79 eV, and 0.46--0.49 eV, respectively. The topologically trivial Eu-based systems are antiferromagnetic semiconductors with a strong red shift of the energy gap in a magnetic field caused by the exchange coupling of the band states to spins localized on the $4f$-shell of Eu ions. Additionally, the ${mathrm{EuIn}}_{2}{mathrm{X}}_{2}$ ($X=mathrm{P}$, As) compounds show altermagnetic exchange-induced band spin-splitting, particularly noticeable in the case of states derived from $5d$-Eu orbitals." @default.
• W4386069850 created "2023-08-23" @default.
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• W4386069850 date "2023-08-22" @default.
• W4386069850 modified "2023-10-09" @default.
• W4386069850 title "<i>Ab initio</i> overestimation of the topological region in Eu-based compounds" @default.
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• W4386069850 doi "https://doi.org/10.1103/physrevb.108.075150" @default.
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