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Part B: Condensed Matter Physics

First principle study of structural, elastic and electronic properties of APt3 (A=Mg, Sc, Y and Zr)

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Pages 408-421 | Received 30 Apr 2017, Accepted 14 Nov 2017, Published online: 27 Nov 2017

References

  • J.K. Stalick and R.M. Waterstrat , The zirconium–platinum phase diagram , J. Alloys Compd. 430 (2007), pp. 123–126.10.1016/j.jallcom.2006.04.055
  • R.E. Schaack , M. Avdeev , W.L. Lee , G. Lawes , H.W. Zandbergen , J.D. Jorgensen , N.P. Ong , A.P. Ramirez , and R.J. Cava , Formation of transition metal boride and carbide perovskites related to superconducting MgCNi3 , J. Solid State Chem. 177 (2004), pp. 1244–1251.10.1016/j.jssc.2003.10.032
  • A. Pandey , C. Mazumdar , and R. Ranganathan , Magnetic behavior of binary intermetallic compound YPd3 , J. Alloys compd. 476 (2007), pp. 14–18.
  • A.O. Pecharsky , Y. Mozharivskyj , K.W. Dennis , K.A. Gschneidner , R.W. McCallum , G.J. Miller , and V.K. Pecharsky , Preparation, crystal structure, heat capacity, magnetism, and the magnetocaloric effect of Pr5Ni1.9Si3 and PrNi Phys. Rev. B 68 (2003), p.134452.
  • Mark D. Alvey and Patricia M. George , ZrPt3 as a high-temperature, reflective, oxidation-resistant coating for carbon-carbon composites , Carbon 29 (1991), pp. 523–530.
  • S.K. Dhar , S.K. Malik , and R. Vijayaraghavan , Bor on addition to RPd3 compounds (R = rare earth) , Mater. Res. Bull. 16 (1981), pp. 1557–1560.10.1016/0025-5408(81)90028-3
  • C. Koenig and D. Knab , LMTO analysis of the optical conductivity of XPd3 compounds (X = Sc, Y, La and Ce) , Solid State Commun. 74 (1990), pp. 11–15.10.1016/0038-1098(90)90200-U
  • T. Jeong , First-principles studies on the electronic structure of ScPd3 , Solid State Commun. 140 (2006), pp. 304–307.10.1016/j.ssc.2006.08.032
  • Y. Pan , W.M. Guan , and K.H. Zhang , First-principles calculation of the phase stability and elastic properties of ZrPt compounds at ground state , Physica B 427 (2013), pp. 17–21.10.1016/j.physb.2013.05.039
  • K.T. Jacob , K.P. Abraham , and S. Ramachandran , Gibbs energies of formation of intermetallic phases in the systems Pt-Mg, Pt-Ca, and Pt-Ba and some applications , Metall. Trans. B 21B (1990), pp. 521–527.10.1007/BF02667864
  • P. J. Meschter and W. L. Worrell , An investigation of high temperasture thermodynamic properties in Pt-Zr and Pt-Hf systems , Metall. Trans. A 8 (1977), pp. 503–509.
  • N. Arikan , A. Iyigör , A. Candan , S. Uğur , Z. Charifi , H. Baaziz , and C. Uğur , Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study , Comput. Mater. Sci. 79 (2013), pp. 703–709.10.1016/j.commatsci.2013.07.041
  • Nikita Acharya , Bushra Fatima , and Sankar P. Sanyal , Structural and electronic properties of ScPt3 and YPt3 intermetallic compounds , J. Metastable Nanocrystall. Mater. 28 (2016), pp. 12–15.10.4028/www.scientific.net/JMNM.28
  • V.I. Razumovski , E.I. Isaev , A.V. Ruban , and P.A. Korzhavyi , Ab initio calculations of elastic properties of Pt–Sc alloys , Intermetallics 16 (2008), pp. 982–986.10.1016/j.intermet.2008.04.016
  • M.D. Segall , P.J.D. Lindan , M.J. Probert , C.J. Pickard , P.J. Hasnip , S.J. Clark , and M.C. Payne , First-principles simulation: Ideas, illustrations and the CASTEP code , J. Phys: Condens. Matter 14 (2002), pp. 2717–2744.
  • J. Kohanoff , Electronic Structure Calculations for Solids and Molecules , Cambridge University Press, Cambridge, 2006.10.1017/CBO9780511755613
  • W. Kohn and L.J. Sham , Self-consistent equations including exchange and correlation effects , Phys. Rev. A 140 (1965), pp. 1133–1138.10.1103/PhysRev.140.A1133
  • M.C. Payne , M.P. Teter , D.C. Allan , T.A. Arias , and J.D.J. Joannopoulos , Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients , Rev. Mod. Phys. 64 (1992), pp. 1045–1097.
  • D.M. Ceperley and B.J. Alder , Ground state of the electron gas by a stochastic method , Phys. Rev. Lett. 45 (1980), pp. 566–569.10.1103/PhysRevLett.45.566
  • S.J. Clark , M.D. Segall , C.J. Pickard , P.J. Hasnip , M.J. Probert , K. Refson , and M.C. Payne , First principles methods using CASTEP , Z. Kristallogr. 220 (2005), pp. 567–570.
  • B.G. Pfrommer , M. Cote , S.G. Louie , and M.L. Cohen , Relaxation of crystals with the Quasi-Newton method , J. Comput. Phys. 131 (1997), pp. 133–140.
  • H.J. Monkhorst and J.D. Pack , Special points for Brillouin-zone integrations , Phys. Rev. B 13 (1976), pp. 5188–5192.10.1103/PhysRevB.13.5188
  • R. Fouret , B. Hennion , J. Gonzalez , and S.M. Wasim , Elastic stiffness constants of copper indium diselenide determined by neutron scattering , Phys. Rev. B 47 (1993), pp. 8269–8272.
  • F. Birch , Finite elastic strain of cubic crystals , Phys. Rev. 71 (1974), pp. 809–824.
  • V. Milman and M.C. Warren , Elastic properties of TiB2 and MgB2 , J. Phys. 13 (2001), pp. 5585–5595.
  • E. Schreiber , O.L. Anderson , and N. Soga , Elastic Constants and Their Measurement , McGraw-Hill, New York, NY , 1973.
  • J. Wang , S. Yip , S.R. Phillpot , and D. Wolf , Crystal instabilities at finite strain , Phys. Rev. Lett. 71 (1993), pp. 4182–4185.10.1103/PhysRevLett.71.4182
  • M.L. Cohen , Calculation of bulk moduli of diamond and zincblende solids , Phys. Rev. B 32 (1985), pp. 7988–7991.10.1103/PhysRevB.32.7988
  • V.V. Bannikov , I.R. Shein , and A.L. Ivanovskii , Elastic properties of antiperovskite-type Ni-rich nitrides MNNi3 (M=Zn, Cd, Mg, Al, Ga, In, Sn, Sb, Pd, Cu, Ag and Pt) as predicted from first-principles calculations , Physica B 405 (2010), pp. 4615–4619.10.1016/j.physb.2010.08.046
  • Efthimios Kaxiras , Atomic and Electronic Structure of Solids , Cambridge University Press, New York, NY , 2003.10.1017/CBO9780511755545
  • J. Haines , J.M. Léger , and G. Bocquillon , Synthesis and design of superhard materials , Annu. Rev. Mater. Res. 31 (2001), pp. 1–23.10.1146/annurev.matsci.31.1.1
  • S.F. Pugh , Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , Philos. Mag. 45 (1954), pp. 823–843.10.1080/14786440808520496
  • J.P. Poirier , Introduction to the Physics of the Earth’s interior , 2nd ed., Cambridge University Press, Cambridge, 2000.10.1017/CBO9781139164467
  • M.A. Blanco , A. Martin Pendas , E. Francisco , J.M. Recio , and R. Franco , Thermodynamical properties of solids from microscopic theory: Applications to MgF2 and Al2O3 , J. Mol. Struct. Theochem. 368 (1996), pp. 245–255.10.1016/S0166-1280(96)90571-0
  • M.A. Blanco , E. Francisco , and V. Luaña , GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model , Comp. Phys. Commun. 158 (2004), pp. 57–72.10.1016/j.comphy.2003.12.001
  • J.J. Gilman , Electronic Basis of the Strength of Materials , Cambridge University Press, Cambridge, 2003.
  • Z. Sun , D. Music , R. Ahuja , and J.M. Schneider , Ab initio of M2AlN (M = Ti, V, Cr) , J. Phys. Condens. Matter 17 (2005), p. L15–L19.
  • G. Hug , Electronic structures of and composition gaps among the ternary carbides Ti2MC , Phys. Rev. B 74 (2006), p. 184113.10.1103/PhysRevB.74.184113
  • M.D. Segall , R. Shah , C.J. Pickard , and M.C. Payne , Population analysis of plane-wave electronic structure calculations of bulk materials , Phys. Rev. B 54 (1996), pp. 16317–16320.
  • M.D. Segall , Population analysis in plane wave electronic structure calculations , Mol. Phys. 89 (1996), pp. 571–575.10.1080/002689796173912

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