TY - JOUR

T1 - Common Topological Features in Band Structure of RNiSb and RSb Compounds for R = Tb, Dy, Ho

AU - Baidak, Semyon T.

AU - Lukoyanov, Alexey V.

N1 - This research was supported by Russian Science Foundation (project No. 22-42-02021) for the electronic structure calculations in Section 3.1 and Section 3.2, the magnetic values (Section 3.3 and Section 3.4) were calculated within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4).

PY - 2023

Y1 - 2023

N2 - The electronic and band structures of ternary RNiSb and binary RSb compounds for R = Tb, Dy, Ho, have been investigated using an ab initio method accounting for strong electron correlations in the 4f shell of the rare-earth metals. These ternary compounds are found to be semiconductors with the indirect gap of 0.21, 0.21, and 0.26 eV for Tb, Dy, and Ho(NiSb), respectively. In contrast, in all binary RSb compounds, bands near the Fermi energy at the Г and X points are shifted relatively to RNiSb and form hole and electron pockets, so the energy gap is closed in RSb. The band structure typical for semimetals is formed in all RSb compounds for R = Tb, Dy, Ho. For the first time, we identify similar features near the Fermi level in the considered binary semimetals, namely, the presence of the hole and electron pockets in the vicinity of the Г and X points, the nonsymmetric electron pocket along Γ–X–W direction and hole pockets along the L–Γ–X direction, which were previously found experimentally in the other compound of this series GdSb. The magnetic moment of all considered compounds is fully determined by magnetic moments of the rare earth elements, the calculated effective magnetic moments of these ions have values close to the experimental values for all ternary compounds. © 2022 by the authors.

AB - The electronic and band structures of ternary RNiSb and binary RSb compounds for R = Tb, Dy, Ho, have been investigated using an ab initio method accounting for strong electron correlations in the 4f shell of the rare-earth metals. These ternary compounds are found to be semiconductors with the indirect gap of 0.21, 0.21, and 0.26 eV for Tb, Dy, and Ho(NiSb), respectively. In contrast, in all binary RSb compounds, bands near the Fermi energy at the Г and X points are shifted relatively to RNiSb and form hole and electron pockets, so the energy gap is closed in RSb. The band structure typical for semimetals is formed in all RSb compounds for R = Tb, Dy, Ho. For the first time, we identify similar features near the Fermi level in the considered binary semimetals, namely, the presence of the hole and electron pockets in the vicinity of the Г and X points, the nonsymmetric electron pocket along Γ–X–W direction and hole pockets along the L–Γ–X direction, which were previously found experimentally in the other compound of this series GdSb. The magnetic moment of all considered compounds is fully determined by magnetic moments of the rare earth elements, the calculated effective magnetic moments of these ions have values close to the experimental values for all ternary compounds. © 2022 by the authors.

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U2 - 10.3390/ma16010242

DO - 10.3390/ma16010242

M3 - Article

VL - 16

JO - Materials

JF - Materials

SN - 1996-1944

IS - 1

M1 - 242

ER -