Structural, elastic, electronic and optical properties of platinum-based superconductor SrPt₃P under pressure: a first-principles study

References

• Y. Kamihara , T. Watanabe , M. Hirano and H. Hosono , Iron-based layered superconductor La[O1-xFx]FeAs (x = 0.05−0.12) with Tc = 26 K , J. Am. Chem. Soc. 130 (2008), pp. 3296–3297.10.1021/ja800073m
   PubMed Web of Science ®Google Scholar
• E.D. Bauer , F. Ronning , B.L. Scott and J.D. Thompson , Superconductivity in SrNi2As2 single crystals , Phys. Rev. B 78 (2008), pp. 172504.10.1103/PhysRevB.78.172504
   Web of Science ®Google Scholar
• F. Ronning , N. Kurita , E.D. Bauer , B.L. Scott , T. Park , T. Klimczuk , R. Movshovich and J.D. Thompson , The first order phase transition and superconductivity in BaNi2As2 single crystals , J. Phys.: Condens. Matt. 20 (2008), pp. 342203.
   Web of Science ®Google Scholar
• S. Elgazzar , A.M. Strydom and S.L. Drechsler , Full relativistic electronic structure and fermi surface sheets of the first honeycomb-lattice Pnictide superconductor SrPtAs , J. Supercond. Novel Magn. 25 (2012), pp. 1795–1798.10.1007/s10948-012-1550-0
   Web of Science ®Google Scholar
• K. Kudo , Y. Nishikubo and M. Nohara , Coexistence of Superconductivity and Charge Density Wave in SrPt2As2 , J. Phys. Soc. Jpn. 79 (2010), pp. 123710.10.1143/JPSJ.79.123710
   Google Scholar
• C. de la Cruz , Q. Huang , J.W. Lynn , J.Y. Li , W. Ratcliff II , J.L. Zarestky , H.A. Mook , G.F. Chen , J.L. Luo , N.L. Wang and P.C. Dai , Magnetic order close to superconductivity in the iron-based layered LaO1-xFxFeAs systems , Nature 453 (2008), pp. 899–902.10.1038/nature07057
   PubMed Web of Science ®Google Scholar
• J. Dong , H.J. Zhang , G. Xu , Z. Li , G. Li , W.Z. Hu , D. Wu , G.F. Chen , X. Dai , J.L. Luo , Z. Fang and N.L. Wang , Competing orders and spin-density-wave instability in La(O1−xFx)FeAs , Europhys. Lett. 83 (2008), pp. 27006.10.1209/0295-5075/83/27006
   Google Scholar
• Q. Huang , Y. Qiu , W. Bao , M.A. Green , J.W. Lynn , Y.C. Gasparovic , T. Wu , G. Wu and X.H. Chen , Neutron-diffraction measurements of magnetic order and a structural transition in the parent BaFe2As2 compound of FeAs-Based high-temperature superconductors , Phys. Rev. Lett. 101 (2008), pp. 257003.10.1103/PhysRevLett.101.257003
   PubMed Web of Science ®Google Scholar
• W. Bao , Y. Qiu , Q. Huang , M.A. Green , P. Zajdel , M.R. Fitzsimmons , M. Zhernenkov , S. Chang , M. Fang and B. Qian , Tunable (δπ, δπ)-type antiferromagnetic order in α-Fe(Te,Se) superconductors , Phys. Rev. Lett. 102 (2009), pp. 247001.10.1103/PhysRevLett.102.247001
   PubMed Web of Science ®Google Scholar
• F. Ma , W. Ji , J. Hu , Z.Y. Lu and T. Xiang , First-principles calculations of the electronic structure of tetragonal α-FeTe and α-FeSe crystals: Evidence for a bicollinear antiferromagnetic order , Phys. Rev. Lett. 102 (2009), pp. 177003.10.1103/PhysRevLett.102.177003
   PubMed Web of Science ®Google Scholar
• W. Bao , Q. Huang , G.F. Chen , M.A. Green , D.M. Wang , J.B. He , X.Q. Wang and Y. Qiu , A novel large moment antiferromagnetic order in K0.8Fe1.6Se2 superconductor , Chin. Phys. Lett. 28 (2011), pp. 086104.10.1088/0256-307X/28/8/086104
   Web of Science ®Google Scholar
• B.I. Jawdat , B. Lv , X.Y. Zhu , Y.Y. Xue and C.W. Chu , High-pressure and doping studies of the superconducting antiperovskite SrPt3P , Phys. Rev. B 91 (2015), pp. 094514.10.1103/PhysRevB.91.094514
   Web of Science ®Google Scholar
• T. Takayama , K. Kuwano , D. Hirai , Y. Katsura , A. Yamamoto and H. Takagi , Strong Coupling Superconductivity at 8.4 K in an Antiperovskite Phosphide SrPt3P , Phys. Rev. Lett. 108 (2012), pp. 237001.10.1103/PhysRevLett.108.237001
   PubMed Web of Science ®Google Scholar
• I.A. Nekrasov , M.V. Sadovskii and K.M. Huras , Electronic structure of new multiple band Pt-pnictide superconductors APt3P , JETP Lett. 96 (2012), pp. 227–230.10.1134/S0021364012160060
   Web of Science ®Google Scholar
• E. Bauer , G. Hilscher , H. Michor , Ch Paul , E.W. Scheidt , A. Gribanov , Y. Seropegin , H. Noel , M. Sigrist and P. Rogl , Heavy Fermion Superconductivity and Magnetic Order in Noncentrosymmetric CePt3Si , Phys. Rev. Lett. 92 (2004), pp. 027003.10.1103/PhysRevLett.92.027003
   PubMed Web of Science ®Google Scholar
• I.R. Shein and A.L. Ivanovskii , Elastic Properties of New Pt-based Superconductors CaPt3P and SrPt3P as Evaluated from First-Principles Calculations , J. Supercond. Novel Magn. 26 (2013), pp. 3167–3170.10.1007/s10948-013-2335-9
   Web of Science ®Google Scholar
• D.M. Teter , Computational Alchemy: The Search for New Superhard Materials , MRS Bull. 23 (1998), pp. 22–27.10.1557/S0883769400031420
   Web of Science ®Google Scholar
• X. Jiang , J. Zhao and X. Jiang , Correlation between hardness and elastic moduli of the covalent crystals , Comput. Mater. Sci. 50 (2011), pp. 2287–2290.10.1016/j.commatsci.2011.01.043
   Web of Science ®Google Scholar
• H. Chen , X.F. Xu , C. Cao and J. Dai , First-principles calculations of the electronic and phonon properties of APt3P (A = Ca, Sr, and La): Evidence for a charge-density-wave instability and a soft phonon , Phys. Rev. B 86 (2012), pp. 125116.10.1103/PhysRevB.86.125116
   Web of Science ®Google Scholar
• A. Subedi , L. Ortenzi and L. Boeri , Electron-phonon superconductivity in APt3P (A = Sr, Ca, La) compounds: From weak to strong coupling , Phys. Rev. B 87 (2013), pp. 144504.10.1103/PhysRevB.87.144504
   Web of Science ®Google Scholar
• C.J. Kang , K.H. Ahn , K.W. Lee and B.I. Min , Electron and Phonon Band-Structure Calculations for the Antipolar SrPt3P Antiperovskite Superconductor: Evidence of Low-Energy Two-Dimensional Phonons , J. Phys. Soc. Jpn. 82 (2013), pp. 053703.10.7566/JPSJ.82.053703
   Google Scholar
• M.C. Payne , M.P. Teter , D.C. Allen , T.A. Arias and J.D. Joannopoulos , Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients , Rev. Mod. Phys. 64 (1992), pp. 1045–1092.10.1103/RevModPhys.64.1045
   Web of Science ®Google Scholar
• V. Milan , B. Winker , J.A. White , C.J. Packard , M.C. Payne , E.V. Akhmatskaya and R.H. Nobes , Electronic Structure, Properties, and Phase Stability of Inorganic Crystals: A Pseudopotential Plane-Wave Study , Int. J. Quantum Chem. 77 (2000), pp. 895–910.
   Web of Science ®Google Scholar
• J.P. Perdew , A. Ruzsinszky , G.I. Csonka , O.A. Vydrow , G.E. Scuseria , L.A. Constantin , X. Zhou and K. Burke , Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces , Phys. Rev. Lett. 100 (2008), pp. 136406.10.1103/PhysRevLett.100.136406
   PubMed Web of Science ®Google Scholar
• 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
   Web of Science ®Google Scholar
• J. Wang , S. Yip , S.R. Phillpot and D. Wolf , Mechanical instabilities of homogeneous crystals , Phys. Rev. B 52 (1975), pp. 12627–12635.
   Web of Science ®Google Scholar
• D.C. Wallace , Thermodynamics of Crystals , Wiley, New York , 1972.
   Google Scholar
• B.B. Karki , G.J. Ackland and J. Crain , Elastic instabilities in crystals from ab initio stress - strain relations , J. Phys.: Condens. Matt. 9 (1997), pp. 8579–8589.
   Google Scholar
• T.H.K. Barro and M.L. Klein , Second-order elastic constants of a solid under stress , Proc. Phys. Soc. 85 (1965), pp. 523–532.10.1088/0370-1328/85/3/313
   Google Scholar
• Z. Wu , E. Zhao , H. Xiang , X. Hao , X. Liu and J. Meng , Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles , Phys. Rev. B 76 (2007), pp. 054115.
   Web of Science ®Google Scholar
• R. Hill , The Elastic Behaviour of a Crystalline Aggregate , Proc. Phys. Soc. London 65 (1952), pp. 349–354.
   Google Scholar
• A. Subedi , L. Ortenzi and L. Boeri , Electron-phonon superconductivity in APt3P (A = Sr, Ca, La) compounds: From weak to strong coupling , Phys. Rev. B 87 (2013), pp. 144504.10.1103/PhysRevB.87.144504
   Web of Science ®Google Scholar
• S.F. Pugh , XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , Philos. Mag. 45 (1954), pp. 823–843.10.1080/14786440808520496
   Web of Science ®Google Scholar
• J. Haines , J.M. Leger 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
   Web of Science ®Google Scholar
• V. Tvergaard and J.W. Hutchinson , Microcracking in Ceramics Induced by Thermal Expansion or Expansion Anisotropy , J. Am. Chem. Soc. 71 (1988), pp. 157–166.
   Web of Science ®Google Scholar
• P. Ravindran , L. Fast , P.A. Korzhavyi and B. Johansson , Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to , J. Appl. Phys. 84 (1998), pp. 4891–4904.10.1063/1.368733
   Web of Science ®Google Scholar
• J.F. Nye , Physical Properties of Crystals , Clarendon Press, Oxford, 1985.
   Google Scholar
• R.S. Mulliken , Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , J. Chem. Phys. 23 (1955), pp. 1833–1840.10.1063/1.1740588
   Web of Science ®Google Scholar
• 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. 16317–16320.10.1103/PhysRevB.54.16317
   PubMed Web of Science ®Google Scholar
• S.V. Gaponenko , Optical Properties of Semiconductor Nanocrystals , Cambridge University Press, Cambridge, 1998.10.1017/CBO9780511524141
   Google Scholar
• N.V. Smith , Photoelectron Energy Spectra and the Band Structure of the Noble Metals , Phys. Rev. B 3 (1971), pp. 1862–1878.
   Web of Science ®Google Scholar