Structural, Electronic, Mechanical and Thermal Properties of CoVZ (Z= Si, Ge, Sn, Pb) half-Heusler Compounds

  • Lalit Mohan Department of Physics, Banasthali Vidyapith, Banasthali, India
  • Sukhender Sukhender Department of Physics, Banasthali Vidyapith, Banasthali, India
  • Sudesh Kumar Department of Chemistry, Banasthali Vidyapith, Banasthali, India
  • Shiv R. Bhardwaj Department of Physics, B. S.A. College, Mathura, India
  • Ajay Singh Verma Department of Physics, Banasthali Vidyapith, Rajasthan, India
Keywords: Half-Heusler compounds, structural properties, electronic properties, mechanical properties


Half-Heusler compounds pose unusual behavior because of their variable band gap and as well as both metallic and semi-metallic nature. These compounds can be used in different applications on the basis of band gap tenability. We have discussed the structural, electronic, elastic and magnetic properties of CoVZ (Z = Pb, Si, Sn, Ge) by using WIEN2k simulation code based on density functional theory (DFT). We have optimized the all possible structural configuration of each compound and considered which optimized with lowest energy and lowest equilibrium volume. For determination of electronic exchange correlation energy the generalized gradient approximation (GGA) is used in both platforms. We have also obtained the individual elastic constants, shear modulus, Young's moduli, B/G ratio and Poisson's ratio, which shows that these compounds are ductile except CoVGe shows little ductility.  Debye temperatures are calculated by compression wave velocity, shear wave velocity and with their average value.


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[1] G. E Bacon, J. S Plant:Chemical ordering in Heusler alloys with the general formula A2BC or ABC, J. Phys. F: Metal. Phys. 1 (1971) 524-532
[2] A. Zakutayev, X. Zhang, A. Nagaraja, L. Yu, S. Lany, T. O. Mason, D. S. Ginley, A. Zunger: Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach, J. Am. Chem. Soc. 135 (2013) 10048-10054.
[3] P. Villars, L.D Calvert: Crystallographic data for intermetallicphases, ASM International (1991).
[4] J. Nuss, M. Jansen: New crystal structures, Z. Anorg. Allg. Chem. 628 (2002) 1152-. 1157
[5] C. Felser, G. H Fecher, B. Balke: Spintronics: a challenge for materials science and solid-state chemistry, Ang. Chem. Int. Ed. Engl. 46 (2007) 668-99.
[6] J. Pierre, R.V. Skolozdra, J. Tobola, S. Kaprzyk, C. Hordequin, M.A. Kouacou, I. Karla, R. Currat, E. Leliévre-Berna: Properties on request in semi-Heusler phases, J. Alloys & Comp. 262 (1997) 101-107.
[7] K. Chen, L. R. Zhao: Ab initio study of elastic properties of Ir and Ir3X compounds, J. App. Phy. 93 (2003) 2414.
[8] K. Chen, L.R. Zhao, J.S. Tse, J.R. Rodgers, Elastic properties of platinum Rh and Rh3X compounds, Phys. Lett. A. 31 (2004) 400-403.
[9] P. Blaha, K. Schwarz, F. Tran, R.Laskowski,G. K. H Madsen, D. L Marks: WIEN2k: An APW+lo program for calculating the properties of solids, J. Chem. Phys. 152 (2001) 074101.
[10] K. Schwarz, P.G.K. Blaha, H. Madsen: Solid state calculations using WIEN2k, Comput. Phys. Commun. 147 (2002) 71.
[11] Z. Wu and R. E. Cohen : More accurate generalized gradient approximation for solids. Phys. Rev. B 73 (2006) 235116.
[12] F. Tran, R. Laskowski, P. Blaha, and K Schwarz: Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional, Phys. Rev. B 75 (2006) 115131.
[13] J. P Perdew, K Burke, M Ernzerhof: Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865.
[14] B. M Wong, J. GCordaro: Electronic properties of vinylene-linked heterocyclic conducting polymers: predictive design and rational guidance from DFT calculations, J. Phys. Chem. C 115 (2011) 18333-18341.
[15] H. U. Schuster, H. W. Hinterkeuser, W. Schäfer, G. Will: Investigations on neutron diffraction of the phases LiAISi and LiAlGe, Z. Naturforsch. B 31 (1976) 1540-1541.
[16] H. Hohl, A. P. Ramirez, C. Goldmann, G. Ernst, B. Wolfling, E. Bucher. Efficient dopants for ZrNiSn-based thermoelectric materials, J. Phys. Condens. Matter. 11 (1999) 1697–1709.
[17] C. P. Sebastian, H. Eckert, S. Rayaprol, R. D. Hoffmann, R.Pöttgen: Crystal chemistry and spectroscopic properties of ScAuSn, YAuSn, and LuAuSn, Solid state Sciences 8 (2006) 560-566.
[18] F. D. Murnaghan: The compressibility of media under extreme pressures, Proc. Natl. Acad. Sci. 30 (1944) 244–247.
[19] J. Toboła, J. Pierre: Electronic phase diagram of the XTZ (X=Fe, Co, Ni; T=Ti, V, Zr, Nb, Mn; Z=Sn, Sb) semi-Heusler compounds, J. Alloys & Comp. 296 (2000) 243-252.
[20] M. Catti: Crystal elasticity and inner strain: a computational model, Acta Cryst. A 45 (1989) 20-25.
[21] Peter Dobson: Physical Properties of Crystals – Their Representation by Tensors and Matrices, Physics Bulletin 36 (1985) 506-506.
[22] M. Born and K. Huang: Dynamical theory of crystal lattices, Acta Cryst. 9 (1956) 837-838.
[23] W. Voigt: Lehrbook der Kristallphysik. Teubner. Leipsig. (1928)
[24] I.R. Shein, A.L. Ivanovskii:Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26–52K superconducting materials from first principles, Scr. Mater. 59 (2008) 1099-1102.
[25] R. Hill: The elastic behavior of a crystalline aggregate. Proc. Phys. Soc. Lond. A 65 (1952) 349.
[26] A. M. Blanco, E. Francisco, V. Luana: GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model, Comput. Phys. Commun. 158 (2004) 57.
[27] A. S. Verma, S. R. Bhardwaj: Correlation between ionic charge and the mechanical properties of complex structured solids, J. Phys. Condens. Matter 19 (2007) 026213.
[28] S.F. Pugh: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. 45 (1953) 823.
[29] E. Schreiber, O. L. Anderson, N. Soga: Elastic Constants and Their Measurements, McGraw-Hill, New York, (1973).
[30] T. Ichitsubo, H.Ogi, S .Nishimura, T. Seto, M. Hirao, H. Inui: Elastic stiffness and ultrasonic attenuation of superconductor MgB2 at low temperatures, Phys. Rev. B 66 (2002) 052514.
[31] E. Franciso, M. A. Blanco, G. Sanjurjo: Atomistic simulation of SrF2 polymorphs, Phys. Rev. B 63 (2001) 094107-094115.
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How to Cite
Mohan, L., Sukhender, S., Kumar, S., Bhardwaj, S., & Verma, A. (2020). Structural, Electronic, Mechanical and Thermal Properties of CoVZ (Z= Si, Ge, Sn, Pb) half-Heusler Compounds. East European Journal of Physics, (4), 42-50.

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