A First-Principles Calculation of Electronic Structure and dHvA Simulation of the Novel Superconductor Re6Hf

  • Yi Zhang
  • Tariq Usman
  • Xiang-Ming Tao
  • Ming-Qiu Tan
Original Paper

Abstract

In this paper, we performed a density functional theory calculation study on the newly discovered superconductor Re6Hf containing anti-symmetric spin-orbit coupling (ASOC) properties. The calculated densities of electronic states demonstrate that the dd interaction of Re6Hf is much stronger than that in Re6Zr. A fully relativistic DFT study shows a special performance of densities of states for the spin-up and spin-down electrons. Band structure calculations indicate that the lifting at several high symmetric k points and plenty of splits in band structures yield significant topological transitions in the Fermi surfaces of Re6Hf. The energy splitting of bands caused by ASOC are estimated to be 34 and 44 meV, respectively. The de Hass-van Alphen effect simulation is demonstrated and analyzed.

Keywords

Non-centrosymmetric superconductor Topological transition of Fermi surfaces Anti-symmetric spin-orbit coupling de Haas-van Alphen effect 

Notes

Funding Information

This research was supported by the National Natural Science Foundation of China under Grant No. 11274084.

References

  1. 1.
    Kulik, I.O.: Solid State Commun. 19(6), 535–537 (1976)ADSCrossRefGoogle Scholar
  2. 2.
    Massidda, S., Yu, J., Freeman, A.J.: Phys. Lett. A 122(3-4), 198–202 (1987)ADSCrossRefGoogle Scholar
  3. 3.
    Harshman, D.R., Aeppli, G., Ansaldo, E.J., Batlogg, B., Brewer, J.H., Carolan, J.F., Cava, R.J., Celio, M., Chaklader, A.C.D., Hardy, W.N., Kreitzman, S.R., Luke, G.M., Noakes, D.R., Senba, M.: Phys. Rev. B 36(4), 2386 (1987)ADSCrossRefGoogle Scholar
  4. 4.
    Cui, Y.J., Wang, X.F., Li, P.Y., Chen, Y.L., Zhao, Y.J.: Supercond. Nov. Magn 29(11), 2771–2775 (2016)CrossRefGoogle Scholar
  5. 5.
    Wang, X.C., Liu, Q.Q., Lv, Y.X., Gao, W.B., Yang, L.X., Yu, R.C., Li, F.Y., Jin, C.Q.: Solid State Commun. 148(11), 538–540 (2008)ADSCrossRefGoogle Scholar
  6. 6.
    Tapp, J.H., Tang, Z.J., Lv, B., Sasmal, K., Lorenz, B., Chu, P.C.W., Guloy, A.M.: Phys. Rev. B 78(6), 060505 (2008)ADSCrossRefGoogle Scholar
  7. 7.
    Li, Z., Ooe, Y., Wang, X.C., Liu, Q.Q., Jin, C.Q., Ichioka, M., Zheng, G.Q.: J. Phys. Soc. Jpn. 79(8), 083702 (2010)ADSCrossRefGoogle Scholar
  8. 8.
    Yanase, Y., Jujo, T., Nomura, T., Ikeda, H., Hotta, T., Yamada, K.: Phys. Rep. 387(1), 1–149 (2003)ADSCrossRefGoogle Scholar
  9. 9.
    Aoki, Y., Tsuchiya, A., Kanayama, T., Saha, S.R., Sugawara, H., Sato, H., Higemoto, W., Koda, A., Ohishi, K., Nishiyama, K., Kadono, R.: Phys. Rev. Lett. 91(6), 067003 (2003)ADSCrossRefGoogle Scholar
  10. 10.
    Bochenek, L., Wawryk, R., Henkie, Z., Cichorek, T.: Phys. Rev. B 86(6), 060511 (2012)ADSCrossRefGoogle Scholar
  11. 11.
    Ho, P.C., Yanagisawa, T., Yuhasz, W.M., Dooraghi, A.A., Robinson, C.C., Butch, N.P., Baumbach, R.E., Maple, M.B.: Phys. Rev. B 83(2), 024511 (2011)ADSCrossRefGoogle Scholar
  12. 12.
    Petrovic, C., Pagliuso, P.G., Hundley, M.F., Movshovich, R., Sarrao, J.L., Thompson, J.D., Fisk, Z., Monthoux, P.: J. Phys.: Conden. Matt. 13(17), L337 (2001)ADSGoogle Scholar
  13. 13.
    Biswas, P.K., Luetkens, H., Neupert, T., Stürzer, T., Baines, C., Pascua, G., Schnyder, A.P., Fischer, M.H., Goryo, J., Lees, M.R., Maeter, H., Brückner, F., Klauss, H.H., Nicklas, M., Baker, P.J., Hillier, A.D., Sigrist, M., Amato, A., Johrendt, D.: Phys. Rev. B 87(18), 180503 (2013)ADSCrossRefGoogle Scholar
  14. 14.
    Nishikubo, Y., Kudo, K., Nohara, M.: J. Phys. Soc. Jpn. 80(5), 055002 (2011)ADSCrossRefGoogle Scholar
  15. 15.
    Samokhin, K.V., Zijlstra, E.S., Bose, S.K.: Phys. Rev. B 69(9), 094514 (2004)ADSCrossRefGoogle Scholar
  16. 16.
    Bauer, E., Hilscher, G., Michor, H., Paul, C., Scheidt, E.W., Gribanov, A., Seropegin, Y., Noël, H., Sigrist, M., Rogl, P.: Phys. Rev. Lett. 92(2), 027003 (2004)ADSCrossRefGoogle Scholar
  17. 17.
    Yanase, Y., Sigrist, M.: J. Phys. Soc. Jpn. 76(4), 043712 (2007)ADSCrossRefGoogle Scholar
  18. 18.
    Nishikayama, Y., Shishidou, T., Oguchi, T.: J. Phys. Soc. Jpn. 76(6), 064714 (2007)ADSCrossRefGoogle Scholar
  19. 19.
    Bauer, E., Rogl, G., Chen, X.-Q., Khan, R.T., Michor, H., Hilscher, G., Royanian, E., Kumagai, K., Li, D.Z., Li, Y.Y., Podloucky, R., Rogl, P.: Phys. Rev. B 82(6), 064511 (2010)ADSCrossRefGoogle Scholar
  20. 20.
    Karki, A.B., Xiong, Y.M., Vekhter, I., Browne, D., Adams, P.W., Young, D.P., Thomas, K.R., Chan, J.Y., Kim, H., Prozorov, R.: Phys. Rev. B 82(6), 064512 (2010)ADSCrossRefGoogle Scholar
  21. 21.
    Bonalde, I., Kim, H., Prozorov, R., Rojas, C., Rogl, P., Bauer, E.: Phys. Rev. B 84(13), 134506 (2011)ADSCrossRefGoogle Scholar
  22. 22.
    Togano, K., Badica, P., Nakamori, Y., Orimo, S., Takeya, H., Hirata, K.: Phys. Rev. Lett. 93(24), 247004 (2004)ADSCrossRefGoogle Scholar
  23. 23.
    Yuan, H.Q., Agterberg, D.F., Hayashi, N., Badica, P., Vandervelde, D., Togano, K., Sigrist, M., Salamon, M.B.: Phys. Rev. Lett. 97(1), 017006 (2006)ADSCrossRefGoogle Scholar
  24. 24.
    Nishiyama, M., Inada, Y., Zheng, G.Q.: Phys. Rev. Lett. 98(4), 047002 (2007)ADSCrossRefGoogle Scholar
  25. 25.
    Zuev, Y.L., Kuznetsova, V.A., Prozorov, R., Vannette, M.D., Lobanov, M.V., Christen, D.K., Thompson, J.R.: Phys. Rev. B 76(13), 132508 (2007)ADSCrossRefGoogle Scholar
  26. 26.
    Biswas, P.K., Lees, M.R., Hillier, A.D., Smith, R.I., Marshall, W.G., Paul, D.M.c.K.: Phys. Rev. B 84(18), 184529 (2011)ADSCrossRefGoogle Scholar
  27. 27.
    Akazawa, T., Hidaka, H., Fujiwara, T., Kobayashi, T.C., Yamamoto, E., Haga, Y., Settai, R., Onuki, Y.: J. Phys.: Conden. Matt. 16(4), L29 (2004)ADSGoogle Scholar
  28. 28.
    Saxena, S.S., Agarwal1, P., Ahilan, K., Grosche, F.M., Haselwimmer, R.K.W., Steiner, M.J., Pugh, E., Walker, I.R., Julian, S.R., Monthoux, P., Lonzarich, G.G., Huxley, A., Sheikin, I., Braithwaite, D., Flouquet, J.: Nature 406(6796), 587–592 (2000)ADSCrossRefGoogle Scholar
  29. 29.
    Huxley, A., Sheikin, I., Ressouche, E., Kernavanois, N., Braithwaite, D., Calemczuk, R., Flouquet, J.: Phys. Rev. B 63(14), 144519 (2001)ADSCrossRefGoogle Scholar
  30. 30.
    Shick, A.B., Pickett, W.E.: Phys. Rev. Lett. 86(2), 300 (2001)ADSCrossRefGoogle Scholar
  31. 31.
    Kimura, N., Ito, K., Saitoh, K., Umeda, Y., Aoki, H., Terashima, T.: Phys. Rev. Lett. 95(24), 247004 (2005)ADSCrossRefGoogle Scholar
  32. 32.
    Kimura, N., Muro, Y., Aoki, H.: J. Phys. Soc. Jpn. 76(5), 051010 (2007)ADSCrossRefGoogle Scholar
  33. 33.
    Dresselhaus, G.: Phys. Rev. 100(2), 580 (1955)ADSCrossRefGoogle Scholar
  34. 34.
    Bardeen, J., Cooper, L.N., Schrieffer, J.R.: Phys. Rev. 108(5), 1175 (1957)ADSMathSciNetCrossRefGoogle Scholar
  35. 35.
    Hanaguri, T., Niitaka, S., Kuroki, K., Takagi, H.: Science 328(5977), 474–476 (2010)ADSCrossRefGoogle Scholar
  36. 36.
    Won, H., Maki, K.: Phys. Rev. B 49(2), 1397 (1994)ADSCrossRefGoogle Scholar
  37. 37.
    Buchholtz, L.J., Zwicknagl, G.: Phys. Rev. B 23(11), 5788 (1981)ADSCrossRefGoogle Scholar
  38. 38.
    Wang, W.S., Yang, Y., Wang, Q.H.: Phys. Rev. B 90(9), 094514 (2014)ADSCrossRefGoogle Scholar
  39. 39.
    Gor’kov, L.P., Rashba, E.I.: Phys. Rev. Lett. 87(3), 037004 (2001)ADSCrossRefGoogle Scholar
  40. 40.
    Lee, I.J., Chaikin, P.M., Naughton, M.J.: Phys. Rev. B 62(22), R14669 (2000)ADSCrossRefGoogle Scholar
  41. 41.
    Kimura, N., Ito, K., Aoki, H., Uji, S., Terashima, T.: Phys. Rev. Lett. 98(19), 197001 (2007)ADSCrossRefGoogle Scholar
  42. 42.
    Fuchs, G., Drechsler, S.L., Kozlova, N., Behr, G., Köhler, A., Werner, J., Nenkov, K., Klingeler, R., Hamann-Borrero, J., Hess, C., Kondrat, A., Grobosch, M., Narduzzo, A., Knupfer, M., Freudenberger, J., Büchner, B., Schultz, L.: Phys. Rev. Lett. 101(23), 237003 (2008)ADSCrossRefGoogle Scholar
  43. 43.
    Luke, G.M., Fudamoto, Y., Kojima, K.M., Larkin, M.I., Merrin, J., Nachumi, B., Uemura, Y.J., Maeno, Y., Mao, Z.Q., Mori, Y., Nakamura, H., Sigrist, M.: Nature 394(6693), 558–561 (1998)ADSCrossRefGoogle Scholar
  44. 44.
    Singh, R.P., Hillier, A.D., Mazidian, B., Quintanilla, J., Annett, J.F., Paul, D.M.c.K., Balakrishnan, G., Lees, M.R.: Phys. Rev. Lett. 112(10), 107002 (2014)ADSCrossRefGoogle Scholar
  45. 45.
    Hillier, A.D., Quintanilla, J., Cywinski, R.: Phys. Rev. Lett. 102(11), 117007 (2009)ADSCrossRefGoogle Scholar
  46. 46.
    Barker, J.A.T., Singh, D., Thamizhavel, A., Hillier, A.D., Lees, M.R., Balakrishnan, G., Paul, D.M.c.K., Singh, R.P.: Phys. Rev. Lett. 115(26), 267001 (2015)ADSCrossRefGoogle Scholar
  47. 47.
    Biswas, P.K., Luetkens, H., Neupert, T., Stürzer, T., Baines, C., Pascua, G., Schnyder, A.P., Fischer, M.H., Goryo, J., Lees, M.R., Maeter, H., Brückner, F., Klauss, H.-H., Nicklas, M., Baker, P.J., Hillier, A.D., Sigrist, M., Amato, A., Johrendt, D.: Phys. Rev. B 87(18), 180503 (2013)ADSCrossRefGoogle Scholar
  48. 48.
    Singh, D., Hillier, A.D., Thamizhavel, A., Singh, R.P.: Phys. Rev. B 94(5), 054515 (2016)ADSCrossRefGoogle Scholar
  49. 49.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77(18), 3865 (1996)ADSCrossRefGoogle Scholar
  50. 50.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 80(4), 891 (1998)ADSCrossRefGoogle Scholar
  51. 51.
    Burke, K., Perdew, J.P., Ernzerhof, M.: Int. J. Quantum Chem. 61(2), 287–293 (1997)CrossRefGoogle Scholar
  52. 52.
    Blaha, P., Schwarz, K., Sorantin, P., Trickey, S.B.: Comp. Phys. Commun. 59(2), 399–415 (1990)ADSCrossRefGoogle Scholar
  53. 53.
    Julian, S.R.: Comput. Phys. Commun. 183(2), 324–332 (2012)ADSCrossRefGoogle Scholar
  54. 54.
    Khan, M.A., Karki, A.B., Samanta, T., Browne, D., Stadler, S., Vekhter, I., APandey, P.W., Young, D.P.: Adams Phys. Rev. B 94(14), 144515 (2016)ADSCrossRefGoogle Scholar
  55. 55.
    Maruyama, D., Yanase, Y.: . In: Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013), p 015034 (2014)Google Scholar
  56. 56.
    Lifshitz, I.M.: Sov. Phys. JETP. 11(5), 1130–1135 (1960)Google Scholar
  57. 57.
    Hasan, M.Z., Kane, C.L.: Rev. Mod. Phys. 82, 3045 (2010)ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  • Yi Zhang
    • 1
  • Tariq Usman
    • 1
  • Xiang-Ming Tao
    • 1
  • Ming-Qiu Tan
    • 1
  1. 1.Department of PhysicsZhejiang UniversityHangzhouPeople’s Republic of China

Personalised recommendations