Abstract
Studies of the electronic structure and optical properties of the GdNiSb half-Heusler alloy have been performed. Calculations of the total and partial densities of electronic states were carried out on the basis of the GGA + U method, taking into account the correction for strong interactions in the f-electron system of gadolinium ions. By the method of spectral ellipsometry in the range of 0.078–5.64 eV, the dielectric functions of the alloy are investigated, their dispersion features are revealed. The anomalous behavior of optical conductivity in the infrared region of the spectrum for metals was found, confirming the presence of an energy gap at the Fermi level in the electronic spectrum, predicted in the calculation. A comparative analysis of the experimental and theoretical frequency dependences of optical conductivity is carried out, the features of interband light absorption are identified. The plasma frequency of conduction electrons is determined.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Data availability
All data is available in the article.
References
Abbas, Z., Fatima, K., Butt, K., Butt, F., Hussain, S., Muhammad, S.: Structural, electronic, optical, magnetic and thermodynamics properties of novel half-Heusler alloys XNiSb (X = Er, Ho, Yb): First-principles calculations. Opt. Quant. Electron. 55, 1070 (2023). https://doi.org/10.1007/s11082-023-05381-9
Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA + U method. J. Phys. : Condens. Matter. 9(4), 767–808 (1997). https://doi.org/10.1088/0953-8984/9/4/002
Baidak, S.T., Lukoyanov, A.V.: Semimetallic, half-metallic, semiconducting and metallic states in Gd-Sb compounds. Int. J. Mol. Sci. 24(10), 8778 (2023). https://doi.org/10.3390/ijms24108778
Bielemeier, B., Wortmann, G., Casper, F., Ksenofontov, V., Felser, C.: Magnetic properties of GdPdSb and GdNiSb studied by 155Gd-Mössbauer spectroscopy. J. Alloys Compd. 480(1), 117–119 (2009). https://doi.org/10.1016/j.jallcom.2008.09.206
Casper, F., Felser, C.: Giant magnetoresistance in semiconducting DyNiBi. Solid State Commun. 148(5–6), 175–177 (2008). https://doi.org/10.1016/j.ssc.2008.08.027
Ciesielski, K., Synoradzki, K., Wolańska, I., Stachowiak, P., Kȩpiński, L., Jeżowski, A., Toliński, T., Kaczorowski, D.: High-temperature power factor of half-Heusler phases RENiSb (RE = Sc, Dy, Ho, Er, Tm, Lu). J. Alloys Compd. 816, 152596 (2020). https://doi.org/10.1016/j.jallcom.2019.152596
Dwight, A.E.: Alloying behavior of zirconium, hafnium and the actinides in several series of isostructural compounds. J. Less Common. Met. 34(2), 279–284 (1974). https://doi.org/10.1016/0022-5088(74)90170-2
Fox, M.: Optical Properties of Solids. Oxford University Press, USA (2001)
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A., de Gironcoli, S., Delugas, P., DiStasio, R.A., Jr, Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H.-Y., Kokalj, A., Küçükbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N.L., Nguyen, H.-V., Otero-de-la-Roza, A., Paulatto, L., Poncé, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A.P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S.: Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. : Condens. Matter. 29(46), 465901 (2017). https://doi.org/10.1088/1361-648X/aa8f79
Gupta, S., Suresh, K.G., Nigam, A.K., Kuz’min, Y.I., Lukoyanov, A.V.: The magnetic, electronic and optical properties of HoRhGe. J. Phys. D: Appl. Phys. 47(36), 365002 (2014). https://doi.org/10.1088/0022-3727/47/36/365002
Hartjes, K., Jeitschko, W.: Crystal structure and magnetic properties of the lanthanoid nickel antimonides LnNiSb (Ln = La-Nd, Sm, Gd-Tm, Lu). J. Alloys Compd. 226, 81–86 (1995). https://doi.org/10.1016/0925-8388(95)01573-6
Hirschberger, M., Kushwaha, S., Wang, Z., Gibson, Q., Liang, S., Belvin, C.A., Bernevig, B.A., Cava, R.J., Ong, N.P.: The chiral anomaly and thermopower of Weyl fermions in the half-Heusler GdPtBi. Nat. Mater. 15, 1161–1166 (2016). https://doi.org/10.1038/nmat4684
Huang, J., Liu, R., Ma, Q., Jiang, Z., Jiang, Y., Li, Y., Wang, C.: Discovery of YbNiSb-based half-Heusler alloys as promising thermoelectric materials. ACS Appl. Energy Mater. 5(10), 12630–12639 (2022). https://doi.org/10.1021/acsaem.2c02269
Hundley, M.F., Thompson, J.D., Canfield, P.C., Fisk, Z.: Electonic transport properties of the semimetallic heavy fermion YbBiPt. Phys. Rev. B. 56(13), 8098–8102 (1997). https://doi.org/10.1103/PhysRevB.56.8098
Kaczorowski, D., Leithe-Jasper, A., Rogl, P., Flandorfer, H., Cichorek, T., Pietri, R., Andraka, B.: Magnetic, thermodynamic, and electrical transport properties of ternary equiatomic ytterbium compounds YbTM (T = transition metal, M = Sn and Bi). Phys. Rev. B. 60(1), 422–433 (1999). https://doi.org/10.1103/PhysRevB.60.422
Karla, I., Pierre, J., Skolozdra, R.V.: Physical properties and giant magnetoresistance in RNiSb compounds. J. Alloys Compd. 265(1–2), 42–48 (1998). https://doi.org/10.1016/S0925-8388(97)00419-2
Knyazev, Y.V., Lukoyanov, A.V., Kuz’min, Y.I., Kuchin, A.G., Nekrasov, I.A.: Electronic structure, magnetic and optical properties of the intermetallic compounds R2Fe17 (R = Pr, Gd). Phys. Rev. B. 73, 094410 (2006). https://doi.org/10.1103/PhysRevB.73.094410
Knyazev, Y.V., Kuz’min, Y.I., Kuchin, A.G., Lukoyanov, A.V., Nekrasov, I.A.: Optical absorption and structure of energy bands of GdNi5 – xCux intermetallic compounds. Phys. Met. Metallogr. 107(2), 173–178 (2009). https://doi.org/10.1134/S0031918X09020094
Knyazev, Y.V., Lukoyanov, A.V., Kuz’min, Y.I., Gupta, S., Suresh, K.G.: Electronic structure and spectral properties of RCuSi (R = Nd, Gd) compounds. Phys. B. 487, 85–89 (2016). https://doi.org/10.1016/j.physb.2016.02.005
Knyazev, Y.V., Lukoyanov, A.V., Kuz’min, Y.I.: Spectral characteristics and electronic structure of semimetallic ScSb and YSb. Opt. Mater. 129, 112466 (2022). https://doi.org/10.1016/j.optmat.2022.112466
Knyazev, Y.V., Kuz’min, Y.I., Baidak, S.T., Lukoyanov, A.V.: Investigation of semimetallic properties of GdSb and TbSb compounds: A first-principle and optical study. Sol. State Sci. 136, 107085 (2023). https://doi.org/10.1016/j.solidstatesciences.2022.107085
Kocak, B., Ciftci, Y.O., Colakoglu, K., Deligoz, E., Tatar, A.: Pressure depended elastic, vibration and optical properties of NbIrSn from first principles calculations. Mater. Sci. Techn. 29(8), 925–930 (2013). https://doi.org/10.1179/1743284713Y.0000000211
Kumar, A., Jharwal, S., Prajapati, B., Kumar, M., Singh, V.P., Singh, R.P.: Theoretical investigations on electronic and optical properties of half Heusler alloy FeNbSb for opto-electronic applications. Opt. Quant. Electron. 54, 717 (2022). https://doi.org/10.1007/s11082-022-03919-x
Logan, J.A., Patel, S.J., Harrington, S.D., Polley, C.M., Schultz, B.D., Balasubramanian, T., Janotti, A., Mikkelsen, A., Palmstrøm, C.J.: Observation of a topologically non-trivial surface state in half-Heusler PtLuSb (001) thin films. Nat. Commun. 7, 11993 (2016). https://doi.org/10.1038/ncomms11993
Mehta, S., Saini, S.M.: Electronic, structural and optical properties of rare-earth based TbNiSb half Heusler compound. J. Phys. : Conf. Series. 2576, 012007 (2023). https://doi.org/10.1088/1742-6596/2576/1/012007
Mehtougui, N., Bendahma, F., Rached, Y., Mana, M., Rached, D., Caid, M., Boukortt, A., Ghalem, Y.: Novel semiconductor compounds XZrZ (X = Ni, Cu and Z = C, B) suitable for clean energy in optoelectronic and thermoelectric devices. Comput. Condens. Matter. 32, e00730 (2022). https://doi.org/10.1016/j.cocom.2022.e00730
Nakajima, Y., Hu, R., Kirshenbaum, K., Hughes, A., Syers, P., Wang, X., Wang, K., Wang, R., Saha, S.R., Pratt, D., Lynn, J.W., Paglione, J.: Topological RPdBi half-Heusler semimetals: A new family of noncentrosymmetric magnetic superconductors. Sci. Adv. 1, e1500242 (2015). https://doi.org/10.1126/sciadv.1500242
Ordal, M.A., Long, L.L., Bell, R.J., Bell, S.E., Bell, R.R., Alexander, R.W. Jr., Ward, C.A.: Optical properties of the metals Al, Co, Cu, Au, Fe, Pb, Ni, Pd, Pt, Ag, Ti, and W in the infrared and far infrared. Appl. Opt. 22(7), 1099–1119 (1983). https://doi.org/10.1364/AO.22.001099
Palik, E.D. (ed.): Handbook of Optical Constants of Solids. Academic Press, London (1998)
Pavlosiuk, O., Kaczorowski, D., Fabreges, X., Gukasov, A., Wiśniewski, P.: Antiferromagnetism and superconductivity in the half-Heusler semimetal HoPdBi. Sci Rep. 6, 18797 (2016). https://doi.org/10.1038/srep18797
Pecharsky, V.K., Pankevich, J.V., Bodak, O.I.: Crystal structure of the compound RNiSb with various rare earth elements. Sov Phys. Crystallogr. 28, 97–98 (1983)
Pierre, J., Karla, I.: Giant magnetoresistance in RENiSb semiconductors (RE = Tb, Dy, Ho). J. Magn. Magn. Mater. 217(1–3), 74–82 (2000). https://doi.org/10.1016/S0304-8853(00)00319-X
Rached, Y., Caid, M., Rached, H., Merabet, M., Benalia, S., Al-Qaisi, S., Djoudi, L., Rached, D.: Theoretical insight into the stability, magneto-electronic and thermoelectric properties of XCrSb (X: Fe, Ni) half-Heusler alloys and their superlattices. J. Supercond Nov Magn. 35, 875–887 (2022). https://doi.org/10.1007/s10948-021-06131-2
Rached, Y., Caid, M., Merabet, M., Benalia, S., Rached, H., Djoudi, L., Mokhtari, M., Rached, D.: A comprehensive computational investigations on the physical properties of TiXSb (X: Ru, Pt) half-Heusler alloys and Ti2RuPtSb2 double half-Heusler. Int. J. Quantum Chem. 122(9), e26875 (2022). https://doi.org/10.1002/qua.26875
Rached, Y., Rached, D., Rached, H., Cheref, O., Caid, M., Merabet, M., Benalia, S., Bourachid, I., Djoudi, L.: DFT assessment on stabilities, electronic ant thermal transport properties of CoZrSb1 – xBix half-Heusler alloys and their superlattices. Eur. Phys. J. Plus. 138, 307 (2023). https://doi.org/10.1140/epjp/s13360-023-03910-9
Raïâ, M.Y., Masrour, R., Hamedoun, M., Kharbach, J., Rezzouk, A., Hourmatallah, A., Benzakour, N., Bouslykhane, K.: Study of optical, magnetic, electronic, thermodynamic and mechanical properties of effect of substitution co on Ti site on half metallicity of XA type ordering of Ti2FeGe compound. Opt. Quant. Electron. 55, 641 (2023). https://doi.org/10.1007/s11082-023-04894-7
Rausch, E., Balke, B., Ouardi, S., Felser, C.: Long-term stability of (Ti/Zr/Hf) CoSb1 – xSnx thermoelectric p-type half-Heusler compounds upon thermal cycling. Energy Technol. 3, 1217–1224 (2015). https://doi.org/10.1002/ente.201500183
Rogl, G., Rogl, P.F.: Development of thermoelectric half-Heusler alloys over the past 25 years. Crystals. 13, 1152 (2023). https://doi.org/10.3390/cryst13071152
Rogl, G., Grytsiv, A., Gürth, M., Tavassoli, A., Ebner, C., Wünschek, A., Puchegger, S., Soprunyuk, V., Schranz, W., Bauer, E., Müller, H., Zehetbauer, M., Rogl, P.: Mechanical properties of half-heusler alloys. Acta Mater. 107, 178–195 (2016). https://doi.org/10.1016/j.actamat.2016.01.031
Romaka, L.P., Romaka, V.V., Stadnyk, Y.V., Krayovskyy, V.Y., Kaczorowski, D., Horyn, A.M.: Investigation of structural, energy state and kinetic characteristics of RNiSb semiconductor (R = Gd, Lu). Phys. Chem. Solid State. 17(1), 37–42 (2016a). https://doi.org/10.15330/pcss.17.1.37-42
Romaka, V.V., Romaka, L., Horyn, A., Rogl, P., Stadnyk, Y., Melnychenko, N., Orlovskyy, M., Krayovskyy, V.: Peculiarities of thermoelectric half-heusler phase formation in Gd-Ni-Sb and Lu-Ni-Sb ternary systems. J. Solid State Chem. 239, 145–152 (2016b). https://doi.org/10.1016/j.jssc.2016.04.029
Sahariya, J., Kumar, P., Bhamu, K.C., Soni, A.: Electronic structure of Gd based transition metal antimonides GdTSb (T = Ni, Pt). AIP Conf. Proc. 1953, 110010 (2018)
Saim, A., Belkharroubi, F., Boufadi, F.Z., Ameri, I., Blaha, L.F., Tebboune, A., Belkaid, M.N., Belkilali, W., Ameri, M., Al-Douri, Y., El-Rehim, A.: Investigation of the structurel, elastic, electronic, and optical properties of half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) compounds. J. Electr. Mater. 51, 4014 (2022). https://doi.org/10.1007/s11664-022-096659-8
Saini, S.M.: Electronic structure and thermoelectric performance of narrow-gap GdNiSb half-Heusler compound: Density functional calculations. Phys. Status Solidi. 258, 2000491 (2021). https://doi.org/10.1002/pssb.202000491
Satyam, J.K., Saini, S.M.: Role of R-f states on electronic structure and thermoelectric performance of RNiSb (R = Gd, Er and Lu) half Heusler compounds: Narrow gap thermoelectric materials. App Phys. A. 127, 828 (2021). https://doi.org/10.1007/s00339-021-04983-y
Satyam, J.K., Saini, S.M., et al.: Structurlectronic and optical properties of ternary rare-earth based GdPtSb half Heusler compound. Mater. Today: Proc. 59(3), 1776–1780 (2022). https://doi.org/10.1016/j.matpr.2022.04.376
Skolozdra, R.V., Guzik, A., Goryn, A.M., Pierre, J.: Magnetic and transport properties of RNiSb compounds (R = Gd, Tb, Dy, Yb, Lu). Acta Phys. Polonica A. 92(2), 343–346 (1997)
Topsakal, M., Wentzcovitch, R.M.: Accurate projected augmented wave (PAW) dataset for rare-earth elements (RE = La – Lu)). Comput. Mater. Sci. 95, 263–270 (2014). https://doi.org/10.1016/j.commatsci.2014.07.030
Touia, A., Benyahia, K., Tekin, A.: First-principles calculations of structural, electronic, optical and thermoelectric properties of LuNiBi and LuNiSb half-Heusler. J. Supercond Nov Magn. 34, 2689–2698 (2021). https://doi.org/10.1007/s10948-021-05970-3
Wei, X.-P., Hu, X.-R., Dai, Y.-C., Lei, T., Chu, S.-B., Deng, J.-B.: Electronic structure of ternary antimonides GdNiSb. Acta Phys. Pol. A. 119(3), 405–407 (2011)
Zerrouki, T., Rached, H., Rached, D., Caid, M., Cheref, O., Rabah, M.: First-principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half-Heusler compounds. Int. J. Quantum Chem. 121(8), e26582 (2021). https://doi.org/10.1002/qua.26582
Acknowledgements
The research results presented in the Sect. 3. Results were obtained with the support of the Russian Science Foundation (project 22-42-02021). The results and analysis presented in the Sect. 4. Discussion were obtained within the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Electron” No. 122021000039-4).
Author information
Authors and Affiliations
Contributions
Conceptualization, methodology, investigation, writing–original draft preparation, YVK; investigation, YIK; investigation, software, writing–original draft preparation, STB; conceptualization, methodology, investigation, writing–original draft preparation, AVL. All authors have read and agreed to the published version of the manuscript.
Corresponding author
Ethics declarations
Conflict of interest
The authors declare no conflict of interest.
Additional information
Publisher’s Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Knyazev, Y.V., Baidak, S.T., Kuz’min, Y.I. et al. Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations. Opt Quant Electron 56, 650 (2024). https://doi.org/10.1007/s11082-023-06219-0
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11082-023-06219-0