Abstract
First-principles calculations have been carried out to study the electronic structure, optical properties and high-pressure structural phase transitions of rarely studied Sc2AlB6 compounds. Ground state structure calculations reveal the compound to be a non-magnetic material with Hexa, Penta, and Hepta boron layers sandwiched between metal layers. From the electronic structure and charge density calculations, it is confirmed that the compound is metallic with a mixed nature of bonding i.e. covalent, ionic, and metallic bonding. The mechanical stability of Sc2AlB6 is confirmed by the calculated elastic constants. We have systematically carried out high-pressure studies on these compounds and have not seen any change in lattice parameters, volume, electronic structures with the pressure indicating no structure phase transition in these compounds. The theoretical hardness of the compound is predicted and compared with the experimental result. We observed this hardness increase with an increase in the pressure. In addition to that optical properties, which include absorption coefficient, dielectric function, reflectivity, refractive index are discussed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Akopov, G., Pangilinan, L.E., Mohammadi, R., Kaner, R.B.: Perspective: Superhard metal borides: A look forward. APL Mater. 6, 070901 (2018a). https://doi.org/10.1063/1.5040763
Akopov, G., Yin, H., Roh, I., Pangilinan, L.E., Kaner, R.B.: Investigation of hardness of Ternary Borides of the YCrB4, Y2ReB6, Y3ReB7 and YMo3B7 structural types. Chem. Mater. 30, 6494–6502 (2018b)
Ceperley, D.M., Alder, B.J.: Ground State of the Electron gas by a Stochastic Method. Phys. Rev. Lett. 45, 566–569 (2005)
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., Payne, M.C.: First principles methods using CASTEP. Z. Krist. Cryst. Mater. 220, 567–570 (2005). https://doi.org/10.1524/zkri.220.5.567.65075
Fischer, T.H., Almlof, J.: General methods for geometry and wave function optimization. J. Phys. Chem. 96, 9768–9774 (1992). https://doi.org/10.1021/j100203a036
Hamann, D.R., Schlüter, M., Chiang, C.: Norm-conserving pseudopotentials. Phys. Rev. Lett. 43, 1494–1497 (1979). https://doi.org/10.1103/PhysRevLett.43.1494
Hickey, J.C., Brgoch, J.: Modulating hardness in Sc2(Ru5 – xTMx)B4 through empirical considerations and computational analysis. J. Mater. Chem. C. 10, 1488–1497 (2022). https://doi.org/10.1039/D1TC05320E
Hiebl, K., Rogl, P., Nowotny, H.: Magnetism and structural chemistry of ternary borides RE2MB6 (RE = rare earth, M = Ru, Os). J. Solid State Chem. 54, 414–420 (1984). https://doi.org/10.1016/0022-4596(84)90173-7
Kora, H.H., Taha, M., Abdelwahab, A., Farghali, A.A., El-dek, S.I.: Effect of pressure on the geometric, electronic structure, elastic, and optical properties of the normal spinel MgFe 2 O 4: A first-principles study. Mater. Res. Express. 7, 106101 (2020). https://doi.org/10.1088/2053-1591/abc049
Köylüoğlu, B., Alaei, S., Kurban, M.: Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching. Int. J. Mod. Phys. B. 33, 1950373 (2019). https://doi.org/10.1142/S0217979219503739
Kurban, M., Erkoç, Å.: Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study. Comput. Mater. Sci. 122, 295–300 (2016). https://doi.org/10.1016/j.commatsci.2016.05.041
Kurban, M., Kürkçü, C., Yamçıçıer, Ã., Göktaş, F.: A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: Ab initio calculations. J. Phys. Condens. Matter. 31, 305401 (2019). https://doi.org/10.1088/1361-648X/ab1c9e
Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B. 13, 5188–5192 (1976). https://doi.org/10.1103/PhysRevB.13.5188
Mori, T., Shishido, T., Nakajima, K., Kiefer, K., Siemensmeyer, K.: Magnetic properties of the thulium layered compound Tm2Al11B6: An AlB2-type analogue. J. Appl. Phys. 105, 07E124 (2009). https://doi.org/10.1063/1.3073664
Okada, S., Yu, Y., Lundustrom, T., Kudou, K., Tanaka, T.: Crystal Growth and some Properties of LuB4, LuAlB4, and Lu2AlB6. Jpn J. Appl. Phys. 35, 4718–4723 (1996)
Okada, S., Tanaka, T., Leithe-Jasper, A., Michiue, Y., Gurin, V.N.: Crystal Growth and structure analysis of a New Sc2AlB6. J. of Solid State chem. 154, 49–53 (2000)
Okada, S., Kudou, K.K., Tanaka, T., Shishido, T., et al.: Growth and some properties of Sc2AlB6 crystal obtained from the solution in aluminium melt. J. Solid State Chem. 177, 547–550 (2004)
Okada, S., Mori, T., Kudou, K., Shishido, T., Tanaka, T.: Growth and physical properties of Sc2AlB6 crystals. J. Phys.: Conf. Ser. 176, 012008-1-6 (2009)
Okada, S., Mori, T., Kudou, K., Yubuta, K., Shishido, T.: Crystal Growth and some Properties of Į-REAlB4 type (RE = Ho, Er, Tm, Yb and Lu) Compounds. J. Flux Growth. 7, 6–9 (2012)
Pan, Y., Jia, Y.: The influence of high pressure on the structural stability, Vickers hardness and mechanical properties of Re and Ru dodecaborides. Int. J. Quantum Chem. 120, e26130 (2022)
Pangilinan, L.E., Hu, S., Hamilton, S.G., Tolbert, S.H., Kaner, R.B.: Hardening Effects in Superhard transition-metal borides. Acc. Mater. Res. 3, 100–109 (2022). https://doi.org/10.1021/accountsmr.1c00192
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.3865
Salamakha, L.P., Sologub, O., Stöger, B., Rogl, P.F., Waas, M., Kapustianyk, V.B., Bauer, E.: ScRu2B3 and Sc2RuB6: Borides featuring a 2D infinite boron clustering. Inorg. Chem. 56, 10549–10558 (2017). https://doi.org/10.1021/acs.inorgchem.7b01512
Shwetha, G., Aparajita, A.N.A., Chandra, S., Chandra Shekar, N.V., Kalavathi, S.: Bond length anomaly in TiB2 at high pressure: First principles calculations. Mater. Res. Express. 6, 026531 (2018). https://doi.org/10.1088/2053-1591/aaed7b
Shwetha, G., Chandra, S., Chandra Shekar, N.V., Kalavathi, S.: Existence of spin-polarized Dirac cone in Sc2CrB6: A DFT study. Phys. B Condens. Matter. 624, 413369 (2022). https://doi.org/10.1016/j.physb.2021.413369
Slivinskiy, T., Tokayachuk, Y., Gladyshevskii, R.: Phase equilibria in the ternary system Sm–Al–B at 600°C. Chem. Met. Alloys. 11, 23–26 (2018). https://doi.org/10.30970/cma11.0380
Zhang, G., Xu, C., Wang, M., Dong, Y., Sun, F., Ren, X., Xu, H., Zhao, Y.: Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds a first-principles investigations. Sci. Rep. 11, 6096 (2021). https://doi.org/10.1038/s41598-021-85654-z
Acknowledgements
GS would like to thank Anurag University management for support and UGC kalpakkam for computational facilities.
Author information
Authors and Affiliations
Contributions
G. Shwetha is the one who started the problem, performed all the calculations, analyzed the result and written the manuscript.
Corresponding author
Ethics declarations
Competing interests
The authors declare no competing interests.
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
Shwetha, G. High pressure studies of sc based ternary system: a DFT study. Opt Quant Electron 55, 1239 (2023). https://doi.org/10.1007/s11082-023-05505-1
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11082-023-05505-1