TY - JOUR

T1 - Investigation of semimetallic properties of GdSb and TbSb compounds: A first-principle and optical study

AU - Knyazev, Yu. V.

AU - Kuz'min, Yu. I.

AU - Baidak, S. T.

AU - Lukoyanov, A. V.

N1 - This research was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4 ) for the results of optical studies in section 4 and by the Russian Science Foundation (Project No. 22-42-021 ) for the results of the theoretical calculations in section 3

PY - 2023/2/1

Y1 - 2023/2/1

N2 - The electronic and optical properties of binary semimetals GdSb and TbSb in the rocksalt cubic structure have been investigated. The spin-polarized band structure calculations were performed within GGA + U method accounting for strong electron correlations in rare-earth ions. The effect of spin-orbit interaction for the band structure is investigated. The resulting band features near the Fermi energy are found in a good agreement with the previous ARPES experimental data. Our first-principle calculations have shown that isostructural compounds GdSb and TbSb are electron-hole compensated semimetals with qualitatively similar electronic structures. A small pseudogap is observed in their densities of states. The energy dependencies of the real and imaginary parts of the complex dielectric permittivity of both materials are investigated by the spectroscopic ellipsometry in the range 0.078–5.6 eV. The experimental optical conductivity spectra are compared with the calculated ones. There is a reasonable agreement between experiment and theory on a number of spectral features formed by quantum transitions and related to the specifics of the electronic structures. The nature of the occurrence of intense absorption bands in the optical conductivity spectra of both compounds has been identified. The anomalous behavior of optical characteristics in the infrared region is associated with the semi-metallic properties of these materials.

AB - The electronic and optical properties of binary semimetals GdSb and TbSb in the rocksalt cubic structure have been investigated. The spin-polarized band structure calculations were performed within GGA + U method accounting for strong electron correlations in rare-earth ions. The effect of spin-orbit interaction for the band structure is investigated. The resulting band features near the Fermi energy are found in a good agreement with the previous ARPES experimental data. Our first-principle calculations have shown that isostructural compounds GdSb and TbSb are electron-hole compensated semimetals with qualitatively similar electronic structures. A small pseudogap is observed in their densities of states. The energy dependencies of the real and imaginary parts of the complex dielectric permittivity of both materials are investigated by the spectroscopic ellipsometry in the range 0.078–5.6 eV. The experimental optical conductivity spectra are compared with the calculated ones. There is a reasonable agreement between experiment and theory on a number of spectral features formed by quantum transitions and related to the specifics of the electronic structures. The nature of the occurrence of intense absorption bands in the optical conductivity spectra of both compounds has been identified. The anomalous behavior of optical characteristics in the infrared region is associated with the semi-metallic properties of these materials.

UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=85144635084

UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=000923185100001

U2 - 10.1016/j.solidstatesciences.2022.107085

DO - 10.1016/j.solidstatesciences.2022.107085

M3 - Article

VL - 136

JO - Solid State Sciences

JF - Solid State Sciences

SN - 1293-2558

M1 - 107085

ER -