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Part A: Materials Science

Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy

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Pages 2785-2801 | Received 08 Apr 2020, Accepted 01 Jul 2020, Published online: 14 Jul 2020

References

  • T. Graf, C. Felser and S.S.P. Parkin, Simple rules for the understanding of Heusler compounds. Prog. Solid State Chem 39 (2011), pp. 1–50.
  • R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T. Sunde, D. Chon, K.R. Poeppelmeier and A. Zunger, Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds. Nat. Chem. 7(4) (2015), pp. 308.
  • B. Kong, X.-R. Chen, J.-X. Yu and C.-L. Cai, Structural, elastic properties and pressure-induced phase transition of ‘half-Heusler’ alloy CoVSb. J. Alloys Comp 509 (2011), pp. 2611–2616.
  • V.A. Shukoor, M. Sarwan and S. Singh, High pressure structural, elastic and electronic properties of a new half Heusler compound: AuYPb. Physica B (2018). doi:10.1016/j.physb.2018.08.008.
  • J.B. Gu, C.-J. Wang, Y. Cheng, L. Zhang, L.C. Cai and G.-F. Ji, Structural, elastic, thermodynamic, electronic properties, and phase transition in half-Heusler alloy NiVSb at high pressures, Comp. Mater. Sci 96 (2015), pp. 72.
  • D. Shrivastava and S.P. Sanyal, Structural phase transition, electronic and lattice dynamical properties of half-Heusler compound CaAuBi. J. Alloys Comp 745 (2018), pp. 240–246.
  • H.M. Huang, S.J. Luo and Y.C. Xoing, Pressure-induced electronic, magnetic, half-metallic, and mechanical properties of half-Heusler compound CoCrBi. J. Magn. Magn. Mater. doi:10.1016/j.jmmm.2017.04.057.
  • W. Huang, X. Yang, X. Chen, W. Luo, L. Same wood and C.Y. Dont, Structural and electronic properties of half-Heusler alloys PtXBi (with X = Mn, Fe, Co, and Ni) calculated from first principles. J. Mag. Mag. Mater 377 (2015), pp. 252.
  • R.J. Hemley and N.W. Ashcroft, The revealing role of pressure in the condensed matter sciences. Phys. Today 8 (1998), pp. 26.
  • P. Hohenberg and W. Kohn, Inhomogeneous electron gas. Phys. Rev. B 136 (1964), pp. 864.
  • P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A.D. Corso, S. De Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari and R.M. Wentzcovitch, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens Matter 21(39) (2009), pp. 395502.
  • J.P. Perdew, K. Burke and M. Ernzerof, Generalized gradient approximation made simple. Phys. Rev. B 13 (1976), pp. 3865.
  • N. Marzari, D. Vanderbilt, A.D. Vita and M.C. Payne, Thermal contraction and disordering of Al(110) surface. Phys. Rev. Lett 82 (1999), pp. 3296–3299.
  • H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13(12) (1976), pp. 5188–5192.
  • F. Birch, The effect of pressure upon the elastic parameters of isotropic solids, according to Murnaghan's theory of finite strain. J. Appl. Phys 9 (1938), pp. 279–288.
  • S. Baroni, S.d. Gironcoli, A.D. Corso and P. Giannozzi, Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys 73 (2001), pp. 515.
  • W. Huang, X. Wang, X. Chen, W. Lu, L. Damewood and C.Y. Fong, Structural and electronic properties of half-Heusler alloy PdMnBi calculated from first principles. Mater. Chem. Phys (2014), pp. 1–7.
  • S. Berri, M. Ibrir, D. Maouche and M. Attallah, Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(Z = Si, Ge, Ga, and Al). Comput. Condens. Matter (2014). doi:10.1016/j.cocom.2014.10.003.
  • I. Galanakis, P. Mavropoulos, and P.H. Dederichs, Electronic structure and Slater–pauling behaviour in half-metallic Heusler alloys calculated from first principles. J. Phys. D: Appl Phys 39(765) (2006), pp. 765–775. https://doi.org/10.1088/0022-3727/39/5/S01.
  • K. Kaur, R. Kumar and D.P. Rai, A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study. J. Alloys and Compd 763 (2018), pp. 1018–1023.
  • F. Yan, X. Zhang, Y.G. Yu, L. Yu, A. Nagaraja, T.O. Mson, and A. Zunger, Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements. Nat. Commun. 7308(6) (2015), pp. 1–8. https://doi.org/10.1038/ncomms8308.
  • Y. Gupta, M.M. Sinha and S.S. Verma, A first Principle study of structural, electronic, and Vibrational properties of LuPdBi half-heusler alloy. Phys. Status Solidi B 256 (2019), pp. 1900117.
  • Y. Gupta and M.M. Sinha, Study of interatomic interactions and phonons in magnesium chalcogenides. AIP Conf. Proc 1953 (2018), pp. 110016.
  • Y. Gupta, M.M. Sinha, and S.S. Verma, Structural and lattice dynamical study of half Heusler alloys RuMnX (X = P, As). AIP Conf. Proc 2162 (2019), pp. 020003-1–020003-6. https://doi.org/10.1063/1.5130213.
  • Y. Gupta, M. Goyal, and M.M. Sinha, Phonon properties of iron-based superconductors. AIP Conf. Proc. 1953 (2018), pp. 110028-1–110028-4. https://doi.org/10.1063/1.5033053.
  • Y. Gupta, M.M. Sinha and S.S. Verma, Lattice dynamics of novel Heusler alloys MnY2Z (Z = Al and Si). Physica B 590 (2020), pp. 412222.
  • M.M. Sinha, Phonon dynamics of binary intermetallic compounds AuX2 (X = In, Al). J. Alloys Comp 493 (2010), pp. 577.

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