The Impact of Pressure on the Structural, Electronic, and Mechanical Properties of TiPdSn: An Ab Initio Study
DOI:
https://doi.org/10.62292/njtep.v3i1.2025.72Keywords:
Half-Heusler, Band gap, Bulk modulus, Semiconductor, Dielectric function, Refractive indexAbstract
The TiPdSn half-Heusler alloy structural, electronic, mechanical, and optical properties were investigated from first-principles calculations in addition to their various pressures. The projected augmented wave (PAW) type of pseudopotential within the generalized gradient approximation (GGA) was employed during the calculations. The acquired results disclosed that TiPdSn is a semiconductor with an indirect band gap. Additionally, the effect from the mechanical property revealed that TiPdSn is ductile and mechanically stable. Optical properties unveil that TiPdSn have static dielectric function of 19.42 and 24.59 at 0GPa and 150GPa respectively and the refractive index are 5.11 and 4.30 at the pressures of 0GPa and 150GPa.
References
Aigbekaen, E.E., and Ighrakpata, F. C. (2022). The First Principal Study Of The Structural, Electronic, Elastic, Vibrational And Thermal Properties Of Cscl Type-Ercu Alloy. AAN Journal of Sciences, Engineering & Technology Vol. 1, Issue 1, pp. 1-11.
Aigbekaen, E.E., Okei, J., and Ighrakpata, F.C. (2023). First-Principles Study: Some Physical Properties of Half-Heusler Alloys XCrBi (X=Hf, Ti, and Zr). Journal of Science and Technology Research 5(4), 118-127.
Babalola, M.I. and Iyorzor, B.E. (2021). Electronic, mechanical, vibrational and optical properties of TalrX (X= Ge and Sn): a DFT approach. Molecular Physics, p.e1995062.
Babalola, M.I. and Iyorzor, B.E. (2019). A search for half metallicity in half Heusler alloys. Journal of Magnetism and Magnetic Materials, 491, p.165560.
Babalola, M.I., Iyorzor, B.E., and Okocha, O.G. (2019). Origin of half-metallicity in XCrBi (X=Hf, Ti, and Zr) half-Heusler alloys. Materials Research Express, 6(12), p.126301.
Babalola,M I., Omamoke, O.E, and Enaroseha. (2023). Pressure induced structural phase transition and influence of pressure on the electronic and mechanical properties of TiPdSn: an ab initio study. Iranian Journal of Physics Research. Vol. 23, No.3.
Canfield, P.C., Thompson, J.D., Beyermann, W.P., Lacerda, A., Hundley, M.F., Peterson, E., Fisk, Z. and Ott, H.R. (1991). Magnetism and heavy fermion- Like behavior in the RBiPt series. Journal of applied physics, 70(10), pp.5800-5802.
Chadov, S., Q, X., Kbler, J., Fecher, G.H., Felser, C. and Zhang, S.C. (2010). Tunable multifunctional topological insulators in ternary Heusler compounds. Nature materials, 9(7), pp.541-545.
Dal Corso, A. (2016). "Elastic constants of beryllium: a first-principles investigation." Journal of Physics: Condensed Matter 28, no. 7: 075401.
Damewood, L., Busemeyer, B., Shaughnessy, M., Fong, C.Y., Yang, L.H. and Felser, C. (2015). Stabilizing and increasing the magnetic moment of half- metals: The role of Li in halfHeuslerLiMn Z N, P, Si). Physical Review B, 91 (6), p.064409.
Gautier, R., Zhang, X., Hu, L., Yu, L., Lin, Y., Sunde, T.O., Chon, D., Poeppelmeier, K.R. and Zunger, A. (2015). Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nature chemistry, 7(4), pp.308-316.
Gautier, R., Zhang, X., Hu, L., Yu, L., Lin, Y., Sunde, T.O., Chon, D., Poeppelmeier, R.R. and Zunger, A. (2015). Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nature chemistry, 7(4), pp.308-316.
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O. , Nardelli, M.B., Calandra, M. , Car, R., cavazzoni, C., Ceresoli, D., Cococcioni, M., and Colonna, N. (2017). Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of physics: Condensed matter, 29(46), p.465901.
Goll, G., Marz, M., Hamann, A., Tomanic, T., Grube, K., Yoshino, T. and Takabatake, T. (2008).Thermodynamic and transport properties of the non-centrosymmetric superconductor LaBiPt. Physica B: Condensed Matter, 403(5-9), pp.1065-1067.
Gu, J.B., Wang, C.J., Cheng, Y., Zhang, L., Cai, L.C., and Ji, G.F. (2015). Structural, elastic, thermodynamic, electronic properties and phase transition in half-Heusler alloy NiVSb at high pressures. Computational Materials Science, 96, pp.72-80.
Inomata, K., Okamura, S., Goto, R. and Tezuka, N. (2003). Large tunneling magnetoresistance at room temperature using a Heusler alloy with the B2 structure. Japanese journal of applied physics, 42(4B), p.L419.
Iyorzor, B. E., Babalola.M.I., and Aigbekaen,E.E. (2018). Ab initio Calculation of the Structural, Mechanical and Thermodynamic Properties of Beryllium Sulphides,BeS,. J.Appl.Sci.Environ.Manage.,Vol.22(1), 41-46.
Iyorzor,B.E., Babalola.M.I.,and Aigbekaen,E.E. (2018). Ab initio Calculation of the Structural, Mechanical and Thermodynamic Properties of Beryllium Sulphides, BeS.. J.Appl.Sci.Environ.Manage.,Vol.22(1), 41-46.
Kaur, K. (2017). TiPdSn: A half Heusler compound with thermoelectric performance. EPL (Europhysics Letters), 117(4), p.47002.
Khandy S.A., and Gupta, D.C. (2017). DFT investigations on mechanical stability , electronic structure and magnetism in Co2TaZ (Z=Al, Ga, In) Heusler alloys. Semicond. Sci. Technol. 32 (12). https://doi.org/10.1088/1361-6641/aa9785.
Khandy, S.A., and Chai, J.D., (2021). Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor. Journal ofAlloys and Compounds, 850, p. 156615.
Khenata,R. A., Bouhemadou, M. Hichour, H. Baltache, D., Rached, M. (2006). Elastic and optical properties of BeS, BeSe and BeTe under pressure, Solid State Electron. 50 (2006) 13821388, https://doi.org/10.1016/j.sse.2006.06.019.
Kocak, B. and Ciftci, Y.O. (2018). The effect of pressure on structural, electronic, elastic, vibration and optical properties of ScXSb (X= Ni, Pd, Pt) compounds. Computational Condensed Matter, 14, pp.176-185.
Noda, Y. , Shimada, M., and Koizumi, M. (1979). Synthesis of high-pressure phases of vanadium-cobalt-antimony (VCoSb) and vanadium-iron-antimony (VFeSb) with a dinickelindium (Ni21n)(B82) type structure. Inorganic Chemistry, 18(11), pp.3244-3246.
Okunzuwa, I. S. and Aigbekaen, E.E. (2021). Structural Optimization, Electronic Band Structure, Mechanical and Thermodynamics Properties of Fe3 Al. Physical Science International (JournalArticle no.PSIJ.67620) 25(2): 1-11.
Oogane, M., Sakuraba, Y., Nakata, J., Kubota, H., Ando, Y., Sakuma, A. and Miyazaki, T. (2006). Large tunnel magnetoresistance in magnetic tunnel junctions using C02MnX (X= Al, Si) Heusler alloys. Journal of Physics D: Applied Physics, 39(5), p.834.
Sarker, S., Rahman, M.A., and Khatun, R. (2021). Study of structural, elastic, electronics, optical and thermodynamic properties of Hf2PbC under pressure by ab-initio method. Computational Condensed Matter, 26, p.e00512.
Van Engen, P.G., Buschow, K .J., Jongebreur, R., anclErman, M. (1983). PtMnSb, a material with very high magneto-optical Kerr effect. Applied Physics Letters, 42(2), pp.202-204.
Webster, P.J., Ziebeck, K.R.A., Town, S.L., and Peak, M.S. (1984). Magnetic order and phase transformation in Ni2MnGa. Philosophical Magazine B, 49(3), pp.295-310.
Zheng, W., Lu, Y., Li, Y., Wang, J., Hou, Z., and Shao, X. (2020). Structural and thermoelectric properties of Zr-doped TiPdSn half-Heusler compound by first-principles calculations. Chemical Physics Letters, 741, p.137055.
Zilber, T., Cohen, S., Fuks, D. and Gelbstein, Y. (2019). TiNiSn half-Heusler crystals grown from metallic flux for thermoelectric applications. Journal of Alloys and Compounds, 781, pp.1132-1138.
