Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
Abstract
Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen parameter at ambient conditions. In addition, the Debye temperature and Sommerfeld electronic heat capacity coefficient were experimentally determined. The electron-phonon coupling parameter λ is calculated using the McMillan-Hopfield parameters and computed within the rigid muffin-tin approximation. We find that the system undergoes the Lifshitz transition, as one of the bands crosses the Fermi level at elevated pressures. The electron-phonon coupling parameter λ decreases above 10 GPa. The calculated superconducting T c increases up to 40–50 GPa and, later, is stabilized at the larger value than for the ambient conditions, in agreement with the experimental findings. Our results show that the experimentally observed evolution of T c with pressure in ( TaNb ) 0.67 ( HfZrTi ) 0.33 can be well explained by the classical electron-phonon mechanism.
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PHYSICAL REVIEW B
no. 100,
ISSN: 2469-9950 - Language:
- English
- Publication year:
- 2019
- Bibliographic description:
- Jasiewicz K., Wiendlocha B., Górnicka K., Gofryk K., Gazda M., Klimczuk T., Tobola J.: Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy// PHYSICAL REVIEW B -Vol. 100,iss. 18 (2019), s.184503-
- DOI:
- Digital Object Identifier (open in new tab) 10.1103/physrevb.100.184503
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-
- A. P. Drozdov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, and S. I. Shylin, Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system, Nature (London) 525, 73 (2015). open in new tab
- A. P. Drozdov, P. P. Kong, V. S. Minkov, S. P. Besedin, M. A. Kuzovnikov, S. Mozaffari, L. Balicas, F. F. Balakirev, D. E. Graf, V. B. Prakapenka, E. Greenberg, D. A. Knyazev, M. Tkacz, and M. I. Eremets, Superconductivity at 250 K in lanthanum hydride under high pressures, Nature (London) 569, 528 (2019). open in new tab
- R. Szczȩśniak and A. P. Durajski, Superconductivity well above room temperature in compressed MgH 6 , Front. Phys. 11, 117406 (2016). open in new tab
- R. Szczȩśniak and A. P. Durajski, Unusual sulfur isotope effect and extremely high critical temperature in H 3 S superconductor, Sci. Rep. 8, 6037 (2018). open in new tab
- J. Guo, G. Lin, S. Cai, C. Xi, C. Zhang, W. Sun, Q. Wang, K. Yang, A. Li, Q. Wu, Y. Zhang, T. Xiang, R. J. Cava, and L. Sun, Record-high superconductivity in Niobium-Titanium alloy, Adv. Mater. 31, 1807240 (2019). open in new tab
- J. Guo, H. Wang, F. von Rohr, Z. Wang, S. Cai, Y. Zhou, K. Yang, A. Li, S. Jiang, Q. Wu, R. J. Cava, and L. Sun, Robust zero resistance in a superconducting high-entropy alloy at pressures up to 190 GPa, Proc. Natl. Acad. Sci. USA 114, 13144 (2017). open in new tab
- J.-W. Yeh, S.-K. Chen, S.-J. Lin, J.-Y. Gan, T.-S. Chin, T.-T. Shun, C.-H. Tsau, and S.-Y. Chang, Nanostructured high-entropy alloys with multiple principal elements: Novel alloy design concepts and outcomes, Adv. Eng. Mater. 6, 299 (2004). open in new tab
- J. W. Yeh, Y. L. Chen, S. J. Lin, and S. K. Chen, High-entropy alloys-A new era of exploitation, in Advanced Structural Ma- terials III, Materials Science Forum, Vol. 560 (Trans Tech Publications, Switzerland, 2007), pp. 1. open in new tab
- P. Koželj, S. Vrtnik, A. Jelen, S. Jazbec, Z. Jagličić, S. Maiti, M. Feuerbacher, W. Steurer, and J. Dolinšek, Discovery of a Superconducting High-Entropy Alloy, Phys. Rev. Lett. 113, 107001 (2014). open in new tab
- K. Jasiewicz, B. Wiendlocha, P. Korbeń, S. Kaprzyk, and J. Tobola, Superconductivity of Ta 34 Nb 33 Hf 8 Zr 14 Ti 11 high en- tropy alloy from first principles calculations, Phys. Status Solidi: Rapid Res. Lett. 10, 415 (2016). open in new tab
- R. Sogabe, Y. Goto, and Y. Mizuguchi, Superconductivity in REO 0.5 F 0.5 BiS 2 with high-entropy-alloy-type blocking layers, Appl. Phys. Express 11, 053102 (2018). open in new tab
- K. Stolze, J. Tao, F. O. von Rohr, T. Kong, and R. J. Cava, Sc-Zr-Nb-Rh-Pd and Sc-Zr-Nb-Ta-Rh-Pd high-entropy alloy superconductors on a CsCl-type lattice, Chem. Mater. 30, 906 (2018). open in new tab
- K. Stolze, F. A. Cevallos, T. Kong, and R. J. Cava, High-entropy alloy superconductors on an σ -Mn lattice, J. Mater. Chem. C 6, 10441 (2018). open in new tab
- F. O. von Rohr and R. J. Cava, Isoelectronic substitu- tions and aluminium alloying in the Ta-Nb-Hf-Zr-Ti high- entropy alloy superconductor, Phys. Rev. Mater. 2, 034801 (2018). open in new tab
- F. von Rohr, M. J. Winiarski, J. Tao, T. Klimczuk, and R. J. Cava, Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor, Proc. Natl. Acad. Sci. USA 113, E7144 (2016). open in new tab
- T. Stopa, S. Kaprzyk, and J. Tobola, Linear aspects of the Korringa-Kohn-Rostoker formalism, J. Phys.: Condens. Matter 16, 4921 (2004). open in new tab
- S. Kaprzyk and A. Bansil, Green's function and a generalized lloyd formula for the density of states in disordered muffin-tin alloys, Phys. Rev. B 42, 7358 (1990). open in new tab
- A. Bansil, S. Kaprzyk, P. E. Mijnarends, and J. Toboła, Elec- tronic structure and magnetism of Fe 3−x V x X (X = Si, Ga, and Al) alloys by the KKR-CPA method, Phys. Rev. B 60, 13396 (1999). open in new tab
- P. Soven, Coherent-potential model of substitutional disordered alloys, Phys. Rev. 156, 809 (1967). open in new tab
- G. D. Gaspari and B. L. Gyorffy, Electron-Phonon Interactions, d Resonances, and Superconductivity in Transition Metals, Phys. Rev. Lett. 28, 801 (1972). open in new tab
- J. P. Perdew and Y. Wang, Accurate and simple analytic repre- sentation of the electron-gas correlation energy, Phys. Rev. B 45, 13244 (1992). open in new tab
- K. Jasiewicz, J. Cieslak, S. Kaprzyk, and J. Tobola, Relative crystal stability of Al x FeNiCrCo high entropy alloys from XRD analysis and formation energy calculation, J. Alloys Compd. 648, 307 (2015). open in new tab
- K. Jin, B. C. Sales, G. M. Stocks, G. D. Samolyuk, M. Daene, W. J. Weber, Y. Zhang, and H. Bei, Tailoring the physical properties of ni-based single-phase equiatomic alloys by modifying the chemical complexity, Sci. Rep. 6, 20159 (2016). open in new tab
- M. Calvo-Dahlborg, J. Cornide, J. Tobola, D. Nguyen-Manh, J. S. Wróbel, J. Juraszek, S. Jouen, and U. Dahlborg, Interplay of electronic, structural and magnetic properties as the driving feature of high-entropy CoCrFeNiPd alloys, J. Phys. D: Appl. Phys. 50, 185002 (2017). open in new tab
- K. Jasiewicz, S. Kaprzyk, and J. Tobola, Interplay of Crys- tal Structure Preference and Magnetic Ordering in High Entropy CrCoFeNiAl Alloys, Acta Phys. Pol. A 133, 511 (2018). open in new tab
- I. R. Gomersall and B. L. Gyorffy, A simple theory of the electron-phonon mass enhancement in transition metal com- pounds, J. Phys. F: Met. Phys. 4, 1204 (1974). open in new tab
- B. M. Klein, L. L. Boyer, and D. A. Papaconstantopoulos, Superconducting Properties of A15 Compounds Derived from Band-Structure Results, Phys. Rev. Lett. 42, 530 (1979). open in new tab
- I. I. Mazin, S. N. Rashkeev, and S. Y. Savrasov, Nonspherical rigid-muffin-tin calculations of electron-phonon coupling in high-T c perovskites, Phys. Rev. B 42, 366 (1990). open in new tab
- B. Wiendlocha, J. Tobola, and S. Kaprzyk, Search for Sc 3 X B(X = In, Tl, Ga, Al) perovskites superconductors and proximity of weak ferromagnetism, Phys. Rev. B 73, 134522 (2006). open in new tab
- B. Wiendlocha, J. Tobola, M. Sternik, S. Kaprzyk, K. Parlinski, and A. M. Oleś, Superconductivity of Mo 3 Sb 7 from first princi- ples, Phys. Rev. B 78, 060507(R) (2008). open in new tab
- B. Wiendlocha and M. Sternik, Effect of the tetragonal dis- tortion on the electronic structure, phonons and superconduc- tivity in the Mo 3 Sb 7 superconductor, Intermetallics 53, 150 (2014). open in new tab
- W. L. McMillan, Transition temperature of strong-coupled su- perconductors, Phys. Rev. 167, 331 (1968). open in new tab
- J. J. Hopfield, Angular momentum and transition-metal super- conductivity, Phys. Rev. 186, 443 (1969). open in new tab
- See Supplemental Material at http://link.aps.org/supplemental/ 10.1103/PhysRevB.100.184503 for the discussion of the differ- ent definitions of the frequency moments, Figs. S1 and S2, for the phonon DOS plots of Nb and Ta under pressure, Fig. S3 for the XRD pattern at room temperature, and Fig. S4 for the plot of the matrix elements, which enter the formula for the McMillan-Hopfield parameters. open in new tab
- S. S. Rajput, R. Prasad, R. M. Singru, S. Kaprzyk, and A. Bansil, Electronic structure of disordered Nb -Mo alloys stud- ied using the charge-self-consistent Korringa -Kohn -Rostoker coherent potential approximation, J. Phys.: Condens. Matter 8, 2929 (1996). open in new tab
- D. A. Papaconstantopoulos, L. L. Boyer, B. M. Klein, A. R. Williams, V. L. Morruzzi, and J. F. Janak, Calculations of the superconducting properties of 32 metals with Z 49, Phys. Rev. B 15, 4221 (1977). open in new tab
- S. Massidda, J. Yu, and A. J. Freeman, Electronic structure and properties of superconducting LiTi 2 O 4 , Phys. Rev. B 38, 11352 (1988). open in new tab
- F. Birch, Finite elastic strain of cubic crystals, Phys. Rev. 71, 809 (1947). open in new tab
- Z.-L. Liu, L.-C. Cai, X.-R. Chen, Q. Wu, and F.-Q. Jing, Ab initio refinement of the thermal equation of state for bcc tantalum: The effect of bonding on anharmonicity, J. Phys.: Condens. Matter 21, 095408 (2009). open in new tab
- G. Grimvall, Thermophysical Properties of Materials (North- Holland, Amsterdam, 1986). open in new tab
- R. Jeanloz, Shock wave equation of state and finite strain theory, J. Geophys. Res.: Solid Earth 94, 5873 (1989). open in new tab
- C. Nie, Volume and temperature dependence of the second Grüneisen parameter of NaCl, Phys. Status Solidi B 219, 241 (2000). open in new tab
- O. L. Anderson and D. G. Isaak, The dependence of the Anderson-Grüneisen parameter δ T upon compression at ex- treme conditions, J. Phys. Chem. Solids 54, 221 (1993). open in new tab
- O. L. Anderson, Equations of State for Solids in Geophysics and Ceramic Science (Oxford University Press, New York, 1995).
- O. L. Anderson, Derivation of Wachtman's equation for the temperature dependence of elastic moduli of oxide compounds, Phys. Rev. 144, 553 (1966). open in new tab
- J. S. Dugdale and D. K. C. MacDonald, The thermal expansion of solids, Phys. Rev. 89, 832 (1953). open in new tab
- Y. A. Chang, On the temperature dependence of the bulk modulus and the Anderson-Grüneisen parameter δ of oxide compounds, J. Phys. Chem. Solids 28, 697 (1967). open in new tab
- Y. Kimura, T. Ohtsuka, T. Matsui, and T. Mizusaki, The normal state specific heat of niobium-tantalum alloys, Phys. Lett. A 29, 284 (1969). open in new tab
- A. F. Guillermet and G. Grimvall, Homology of interatomic forces and debye temperatures in transition metals, Phys. Rev. B 40, 1521 (1989). open in new tab
- I. S. Grigoriev and E. Z. Meilikhov, Handbook of Physical Quantities (CRC Press, New York, 1997).
- K. W. Katahara, M. H. Manghnani, and E. S. Fisher, Pressure derivatives of the elastic moduli of BCC Ti-V-Cr, Nb-Mo and Ta-W alloys, J. Phys. F: Met. Phys. 9, 773 (1979). open in new tab
- K. A. Jr Gschneidner, Solid State Physics (Academic, New York, 1964). open in new tab
- P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos et al., QUANTUM ESPRESSO: A modular and open-source software project for quantum simula- tions of materials, J. Phys.: Condens. Matter 21, 395502 (2009). open in new tab
- P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. D. Corso, S. de open in new tab
- Gironcoli, P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo et al., Advanced capabilities for materials modeling with QUANTUM ESPRESSO, J. Phys.: Condens. Matter 29, 465901 (2017). open in new tab
- A. D. Corso, Pseudopotentials periodic table: From H to Pu, Comput. Mater. Sci. 95, 337 (2014). open in new tab
- The following pseudopotentials were used: Ta.pbe-spfn-kjpaw_ psl.1.0.0.UPF and Nb.pbe-spn-kjpaw_psl.1.0.0.UPF, http:// www.quantum-espresso.org/pseudopotentials/ open in new tab
- J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77, 3865 (1996). open in new tab
- G. Grimvall, The Electron-phonon Interaction in Metals (North- Holland, Amsterdam, 1981).
- X. Li, First-principles study of the third-order elastic constants and related anharmonic properties in refractory high-entropy alloys, Acta Mater. 142, 29 (2018). open in new tab
- A. S. Ahmad, Y. Su, S. Y. Liu, K. Ståhl, Y. D. Wu, X. D. Hui, U. Ruett, O. Gutowski, K. Glazyrin, H. P. Liermann, H. Franz, H. Wang, X. D. Wang, Q. P. Cao, D. X. Zhang, and J. Z. Jiang, Structural stability of high entropy alloys under pressure and temperature, J. Appl. Phys. 121, 235901 (2017). open in new tab
- A. Bansil, Coherent-potential and average t-matrix approxima- tions for disordered muffin-tin alloys. II. Application to realistic systems, Phys. Rev. B 20, 4035 (1979). open in new tab
- W. H. Butler, Theory of electronic transport in random al- loys: Korringa-Kohn-Rostoker coherent-potential approxima- tion, Phys. Rev. B 31, 3260 (1985). open in new tab
- B. Wiendlocha, K. Kutorasinski, S. Kaprzyk, and J. Tobola, Recent progress in calculations of electronic and transport properties of disordered thermoelectric materials, Scr. Mater. 111, 33 (2016). open in new tab
- I. M. Lifshitz, Anomalies of electron characteristics of a metal in the high pressure region, ZhETF, 38, 1569, (1960) [J. Exp. Theor. Phys. 11, 1130 (1960)].
- J. S. Tse, Z. Li, K. Uehara, Y. Ma, and R. Ahuja, Electron- phonon coupling in high-pressure Nb, Phys. Rev. B 69, 132101 (2004). open in new tab
- V. V. Struzhkin, Y. A. Timofeev, R. J. Hemley, and H.-K. Mao, Superconducting T c and Electron-Phonon Coupling in Nb to 132 GPa: Magnetic Susceptibility at Megabar Pressures, Phys. Rev. Lett. 79, 4262 (1997). open in new tab
- S. A. Ostanin, V. Yu. Trubitsin, S. Yu. Savrasov, M. Alouani, and H. Dreyssé, Calculated Nb superconducting transition tem- perature under hydrostatic pressure, High Press. Res. 17, 393 (2000). open in new tab
- V. K. Ratti, R. Evans, and B. L. Gyorffy, The volume de- pendence of the electron-phonon mass enhancement and the pressure dependence of tc in transition metals, J. Phys. F: Met. Phys. 4, 371 (1974). open in new tab
- B. Wiendlocha, M. J. Winiarski, M. Muras, C. Zvoriste-Walters, J.-C. Griveau, S. Heathman, M. Gazda, and T. Klimczuk, Pres- sure effects on the superconductivity of the HfPd 2 Al Heusler compound: Experimental and theoretical study, Phys. Rev. B 91, 024509 (2015). open in new tab
- S. Y. Savrasov and D. Y. Savrasov, Electron-phonon interactions and related physical properties of metals from linear-response theory, Phys. Rev. B 54, 16487 (1996). open in new tab
- J. P. Carbotte, Properties of boson-exchange superconductors, Rev. Mod. Phys. 62, 1027 (1990). open in new tab
- R. Szczȩśniak, A. P. Durajski, and ŁHerok, Thermodynamic properties of antiperovskite MgCNi 3 in superconducting phase, Solid State Commun. 203, 63 (2015). open in new tab
- J. W. Garland and K. H. Bennemann, Theory for the pressure dependence of Tc for narrow-band superconductors, AIP Conf. Proc. 4, 255 (1972). open in new tab
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