Electronic Properties and Fermi Surface for New Layered High-Temperature Superconductors CaAFe4As4 (A = K, Rb, and Cs): FLAPW-GGA Calculations

  • D. V. Suetin
  • I. R. Shein
Original Paper


Recently, new FeAs-based high-temperature superconductors CaAFe4As4 (A = K, Rb, and Cs) with a layered tetragonal crystal structure were synthesized (T C ∼ 30 K). In this letter, we report for the first time the band structures, Fermi surface topology, total and partial densities of electronic states, and interatomic interactions for CaAFe4As4 as estimated by means of the first-principle FLAPW-GGA calculations. The obtained data for CaAFe4As4 phases are analyzed in comparison with each other and with other related FeAs systems. The interatomic bonding picture can be represented as a highly anisotropic mixture of metallic, covalent, and ionic contributions, which are realized inside Fe4As4-layered blocks and between these blocks and Ca, A atomic sheets. The Fermi surfaces of these systems have a multisheet character and are compiled of a large number of cylinders at the edges and in the central part of the Brillouin zone. It is established that the high-temperature superconductivity in CaAFe4As4 compounds as in other related systems correlates well with such structure parameters as bond angles and anion height.


High-temperature superconductors CaAFe4As4 Electronic structure Fermi surface Interatomic interactions First-principles calculations 


Funding Information

The study was supported by the Russian Academy of Sciences (project no. AAAA-A16-116122810214-9).


  1. 1.
    Kamihara, Y., Watanabe, T., Hirano, M., Hosono, H.: J. Am. Chem. Soc. 130, 3296 (2008)CrossRefGoogle Scholar
  2. 2.
    Ivanovskii, A.L.: Phys. Usp. 51, 1229 (2008)ADSCrossRefGoogle Scholar
  3. 3.
    Ren, Z.A., Zhao, Z.X.: Adv. Mater. 21, 4584 (2009)CrossRefGoogle Scholar
  4. 4.
    Paglione, J., Greene, R.L.: Nature Phys. 6, 645 (2010)ADSCrossRefGoogle Scholar
  5. 5.
    Ivanovskii, A.L.: Russ. Chem. Rev. 79, 1 (2010)ADSCrossRefGoogle Scholar
  6. 6.
    Johnson, D.C.: Adv. Phys. 59, 803 (2010)ADSCrossRefGoogle Scholar
  7. 7.
    Johrendt, D.: J. Mater. Chem. 21, 13726 (2011)CrossRefGoogle Scholar
  8. 8.
    Okada, H., Igawa, K., Takahashi, H., Kamihara, Y., Hirano, M., Hosono, H., Matsubayashi, K., Uwatoko, Y.: J. Phys. Chem. Soc. 77, 113712 (2008)ADSGoogle Scholar
  9. 9.
    Shirage, P.M., Miyazawa, K., Kito, H., Eisaki, H., Iyo, A.: Phys. Rev. B 78, 172503 (2008)ADSCrossRefGoogle Scholar
  10. 10.
    Takahashi, H., Okada, H., Igawa, K., Arii, K., Kamihara, Y., Matsuishi, S., Hirano, M., Hosono, H., Matsubayashi, K., Uwatoko, Y.: J. Phys. Chem. Soc. 77, 78 (2008)Google Scholar
  11. 11.
    Miyazawa, K., Ishida, S., Kihou, K., Shirage, P.M., Nakajima, M., Lee, C.H., Kito, H., Tomioka, Y., Ito, T., Eisaki, H., Yamashita, H., Mukuda, H., Tokiwa, K., Uchida, S., Iyo, A.: Appl. Phys. Lett. 96, 072514 (2010)ADSCrossRefGoogle Scholar
  12. 12.
    Takahashi, H., Soeda, H., Nukii, M., Kawashima, C., Nakanishi, T., Iimura, S., Muraba, Y., Matsuishi, S., Hosono, H.: Sci. Reports 5, 7829 (2015)ADSCrossRefGoogle Scholar
  13. 13.
    Chen, X.H., Wu, T., Wu, G., Liu, R.H., Chen, H., Fang, D.F.: Nature 453, 761 (2008)ADSCrossRefGoogle Scholar
  14. 14.
    Chen, G.F., Li, Z., Li, G., Zhou, J., Wu, D., Dong, J., Hu, W.Z., Zheng, P., Chen, Z.J., Yuan, H.Q.: Phys, Rev. Lett. 101, 057007 (2008)ADSCrossRefGoogle Scholar
  15. 15.
    Iyo, A., Kawashima, K., Kinjo, T., Nishio, T., Ishida, S., Fujihisa, H., Gotoh, Y., Kihu, K., Eisaki, H., Yoshida, Y.: J. Amer. Chem. Soc. 138, 3410 (2016)CrossRefGoogle Scholar
  16. 16.
    Mou, D., Kong, T., Meier, W.R., Lochner, F., Wang, L.-L., Lin, Q., Wu, Y., Bud’ko, S.L., Eremin, I., Johnson, D.D., Canfield, P.C., Kaminski, A.: Phys. Rev. Lett. 117, 277001 (2016)ADSCrossRefGoogle Scholar
  17. 17.
    Cho, K., Fente, A., Teknowijoyo, S., Tanatar, M.A., Joshi, K.R., Nusran, N.M., Kong, T., Meier, W.R., Kalauarachchi, U., Guillamn, I., Suderow, H., Bud’ko, S.L., Canfield, P.C., Prozorov, R.: Phys. Rev. B 95(R), 100502 (2017)ADSCrossRefGoogle Scholar
  18. 18.
    Ummarino, G.A.: Phys. C 529, 50 (2016)ADSCrossRefGoogle Scholar
  19. 19.
    Meier, W.R., Kong, T., Kaluarachchi, U.S., Taufour, V., Jo, N.H., Drachuck, G., Böhmer, A.E., Saunders, S.M., Sapkota, A., Kreyssig, A., Tanatar, M.A., Prozorov, R., Goldman, A.I., Balakirev, F.F., Gurevich, A., Bud’ko, S.L., Canfield, P.C.: Phys. Rev. B 94, 064501 (2016)ADSCrossRefGoogle Scholar
  20. 20.
    Rotter, M., Tegel, M., Johrendt, D.: Phys. Rev. Lett. 101, 107006 (2008)ADSCrossRefGoogle Scholar
  21. 21.
    Shein, I.R., Ivanovskii, A.L.: JETP Lett. 88, 115 (2008)ADSGoogle Scholar
  22. 22.
    Sandoghchi, M., Khosroabadi, H., Akhavan, M.: Phys. C 507, 22 (2014)ADSCrossRefGoogle Scholar
  23. 23.
    Sandoghchi, M., Khosroabadi, H., Almasi, H., Akhavan, M.: J. Supercond. Nov. Magn. 26, 93 (2013)CrossRefGoogle Scholar
  24. 24.
    Ma, F., Pan, M., Huang, Z., Qiang, W.-R., Wang, L., Liang, F.-Y., Zhao, Y.: Chin. Phys. B 19, 037401 (2010)ADSCrossRefGoogle Scholar
  25. 25.
    Allred, J.M., Avci, S., Chung, D.Y., Claus, H., Khalyavin, D.D., Manuel, P., Taddei, K.M., Kanatzidis, M. G., Rozenkranc, S., Osborn, R., Chmaissem, O.: Phys. Rev. B 92, 094515 (2015)ADSCrossRefGoogle Scholar
  26. 26.
    Taddei, K.M., Allred, J.M., Bugaris, D.E., Lapidus, S.H., Krogstad, M.J., Claus, H., Chung, D.Y., Kanatzidis, M.G., Osborn, R., Rozenkranc, S., Chmaissem, O.: Phys. Rev. B 95, 064508 (2017)ADSCrossRefGoogle Scholar
  27. 27.
    Zheng, Y., Tam, P.M., Hou, J., Böhmer, A.E., Wolf, T., Meingast, C., Lortz, R.: Phys. Rev. B 93, 104516 (2016)ADSCrossRefGoogle Scholar
  28. 28.
    Avci, S., Allred, J.M., Chmaissem, O., Chung, D.Y., Rozenkranc, S., Schlueter, J.A., Claus, H., Daoud-Aladine, A., Khalyavin, D.D., Manuel, P., Llobet, A., Suchomel, M.R., Kanatzidis, M.G., Osborn, R.: Phys. Rev. B 88, 094510 (2013)ADSCrossRefGoogle Scholar
  29. 29.
    Sato, T., Nakayama, K., Sekiba, Y., Richard, P., Xu, Y.-M., Souma, S., Takahashi, T., Chen, G.F., Luo, J. L., Wang, N.L., Ding, H.: Phys. Rev. Lett. 103, 047002 (2009)ADSCrossRefGoogle Scholar
  30. 30.
    Castellan, J.P., Rozenkranc, S., Goremychkin, E.A., Chung, D.Y., Todorov, I.S., Kanatzidis, M.G., Eremin, I., Knolle, J., Chubukov, A.V., Maiti, S., Norman, M.R., Weber, F., Claus, H., Guidi, T., Bewley, R.I., Osborn, R.: Phys. Rev. Lett. 107, 177003 (2011)ADSCrossRefGoogle Scholar
  31. 31.
    Granado, E., Mendon a-Ferreira, L., Garcia, F., de Azevedo, G.M., Fabbris, G., Bittar, E.M., Adriano, C., Garitezi, T.M., Rosa, P.F.S., Bufaical, L.F., Avila, M.A., Terashita, H., Pagliuso, P.G.: Phys. Rev. B 83, 184508 (2011)ADSCrossRefGoogle Scholar
  32. 32.
    Ishida, S., Song, D., Ogino, H., Iyo, A., Eisaki, H., Nakajima, M., Shimoyama, J., Eisterer, M.: Phys. Rev. B 95, 014517 (2017)ADSCrossRefGoogle Scholar
  33. 33.
    Matusiak, M., Wolf, T.: Phys. Rev. B 92, 214515 (2015)ADSCrossRefGoogle Scholar
  34. 34.
    Shen, B., Yang, H., Wang, Z.-S., Han, F., Zeng, B., Shan, L., Ren, C., Wen, H.-H.: Phys. Rev. B 84, 184512 (2011)ADSCrossRefGoogle Scholar
  35. 35.
    Wu, G., Liu, R.H., Chen, H., Yan, Y.J., Wu, T., Xie, Y.L., Ying, J.J., Wang, X.F., Fang, D.F., Chen, X.H.: EPL 84, 27010 (2008)ADSCrossRefGoogle Scholar
  36. 36.
    Liu, R.H., Wu, T., Wu, G., Chen, H., Wang, X.F., Xie, Y.L., Ying, J.J., Yan, Y.J., Li, Q.J., Shi, B.C., Chu, W.S., Wu, Z.Y., Chen, X.H.: Nature 459, 64 (2009)ADSCrossRefGoogle Scholar
  37. 37.
    Blaha, K., Schwarz, Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties. Vienna University of Technology, Vienna (2001)Google Scholar
  38. 38.
    Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)ADSCrossRefGoogle Scholar
  39. 39.
    Blöchl, P.E., Jepsen, O., Anderson, O.K.: Phys. Rev. B 49, 16223 (1994)ADSCrossRefGoogle Scholar
  40. 40.
    Bader, R.F.W.: Atoms in Molecules: a Quantum Theory. International Series of Monographs on Chemistry. Clarendon Press, Oxford (1990)Google Scholar
  41. 41.
    Shein, I.R., Ivanovskii, A.L.: JETP Lett. 5, 377 (2008)Google Scholar
  42. 42.
    Shein, I.R., Ivanovskii, A.L.: Phys. Rev. B 79, 245115 (2009)ADSCrossRefGoogle Scholar
  43. 43.
    Shein, I.R., Ivanovskii, A.L.: JETP Lett. 89, 41 (2009)ADSCrossRefGoogle Scholar
  44. 44.
    Zhao, J., Huang, Q., de la Cruz, C., Li, S., Lynn, J.W., Chen, Y., Green, M.A., Chen, G.F., Li, G., Li, Z. C., Luo, J.L., Wang, N.L., Dai, P.: Nat. Mater. 7, 953 (2008)ADSCrossRefGoogle Scholar
  45. 45.
    Mizuguchi, Y., Hara, Y., Deguchi, K., Tsuda, S., Yamaguchi, T., Takeda, K., Kotegawa, H., Tou, H., Takano, Y.: Supercond. Sci. Technol. 23, 054013 (2010)ADSCrossRefGoogle Scholar
  46. 46.
    Kuchinskii, E.Z., Nekrasov, I.A., Sadovskii, M.V.: JETP Lett. 91, 518 (2010)ADSCrossRefGoogle Scholar
  47. 47.
    Kuroki, K., Usui, H., Onari, S., Arita, R., Aoki, H.: Phys. Rev. B 79, 224511 (2009)ADSCrossRefGoogle Scholar
  48. 48.
    Beuerle, T., Hummler, K., Elaasser, C., Faahnle, M.: Phys. Rev. B 49, 8802 (1994)ADSCrossRefGoogle Scholar
  49. 49.
    Singh, D.J., Du, M.-H.: Phys. Rev. Lett. 100, 237003 (2008)ADSCrossRefGoogle Scholar
  50. 50.
    Li, Y., Gao, Y., Xiao, B., Min, T., Fan, Z., Ma, S., Xu, L.: J. Alloys Comp. 502, 28 (2010)CrossRefGoogle Scholar
  51. 51.
    Shein, I.R., Ivanovskii, A.L.: J. Supercond. Novel Magnet. 22, 613 (2009)CrossRefGoogle Scholar
  52. 52.
    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 Comm. 148, 538 (2008)ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Institute of Solid State ChemistryUral Branch of the Russian Academy of SciencesEkaterinburgRussia

Personalised recommendations