J. Phys. Soc. Jpn. 90, 054705 (2021) [5 Pages]
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Material Optimization of Potential High-Tc Superconducting Single-Layer Cuprates

Shingo Teranishi1,, Kazutaka Nishiguchi2, and Koichi Kusakabe1
+ Affiliations
1Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan2Department of Physics, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
Received January 13, 2021; Accepted March 23, 2021; Published April 26, 2021

We investigated the material parameters of several single-layer cuprates, including those with fluorinated buffer layers, with the aim of identifying possible high-temperature superconductors. To evaluate the material parameters, we use the Wannierization techniques and the constrained random phase approximation. The obtained single-band Hubbard models are studied using the fluctuation–exchange approximation, and the superconductivity is studied by solving the linearized Eliashberg equation. Comparison among several cuprates reveals unknown high-Tc superconductors. In, Ga, Al, and Cd compounds in particular show the potential to exhibit higher-Tc superconductivity than Hg1201.

©2021 The Physical Society of Japan
https://doi.org/10.7566/JPSJ.90.054705

References

  • 1 S. Putilin, E. Antipov, O. Chmaissem, and M. Marezio, Nature 362, 226 (1993). 10.1038/362226a0 Crossref, Google Scholar
  • 2 H. Sakakibara, H. Usui, K. Kuroki, R. Arita, and H. Aoki, Phys. Rev. Lett. 105, 057003 (2010). 10.1103/PhysRevLett.105.057003 Crossref, Google Scholar
  • 3 H. Sakakibara, H. Usui, K. Kuroki, R. Arita, and H. Aoki, Phys. Rev. B 85, 064501 (2012). 10.1103/PhysRevB.85.064501 Crossref, Google Scholar
  • 4 H. Sakakibara, K. Suzuki, H. Usui, S. Miyao, I. Maruyama, K. Kusakabe, R. Arita, H. Aoki, and K. Kuroki, Phys. Rev. B 89, 224505 (2014). 10.1103/PhysRevB.89.224505 Crossref, Google Scholar
  • 5 S. Teranishi, K. Nishiguchi, and K. Kusakabe, J. Phys. Soc. Jpn. 87, 114701 (2018). 10.7566/JPSJ.87.114701 Link, Google Scholar
  • 6 I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001). 10.1103/PhysRevB.65.035109 Crossref, Google Scholar
  • 7 N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847 Crossref, Google Scholar
  • 8 A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. 185, 2309 (2014). 10.1016/j.cpc.2014.05.003 Crossref, Google Scholar
  • 9 F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Phys. Rev. B 70, 195104 (2004). 10.1103/PhysRevB.70.195104 Crossref, Google Scholar
  • 10 F. Nilsson, K. Karlsson, and F. Aryasetiawan, Phys. Rev. B 99, 075135 (2019). 10.1103/PhysRevB.99.075135 Crossref, Google Scholar
  • 11 N. E. Bickers, D. J. Scalapino, and S. R. White, Phys. Rev. Lett. 62, 961 (1989). 10.1103/PhysRevLett.62.961 Crossref, Google Scholar
  • 12 N. Bickers and D. Scalapino, Ann. Phys. 193, 206 (1989). 10.1016/0003-4916(89)90359-X Crossref, Google Scholar
  • 13 A. M. Abakumov, V. L. Aksenov, V. A. Alyoshin, E. V. Antipov, A. M. Balagurov, D. A. Mikhailova, S. N. Putilin, and M. G. Rozova, Phys. Rev. Lett. 80, 385 (1998). 10.1103/PhysRevLett.80.385 Crossref, Google Scholar
  • 14 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, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502 Crossref, Google Scholar
  • 15 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 Gironcoli, P. Delugas, R. A. DiStasio, Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, J. Phys.: Condens. Matter 29, 465901 (2017). 10.1088/1361-648X/aa8f79 Crossref, Google Scholar
  • 16 K. Nakamura, Y. Nohara, Y. Yoshimoto, and Y. Nomura, Phys. Rev. B 93, 085124 (2016). 10.1103/PhysRevB.93.085124 Crossref, Google Scholar
  • 17 K. Nakamura, Y. Yoshimoto, T. Kosugi, R. Arita, and M. Imada, J. Phys. Soc. Jpn. 78, 083710 (2009). 10.1143/JPSJ.78.083710 Link, Google Scholar
  • 18 K. Nakamura, R. Arita, and M. Imada, J. Phys. Soc. Jpn. 77, 093711 (2008). 10.1143/JPSJ.77.093711 Link, Google Scholar
  • 19 Y. Nohara, S. Yamamoto, and T. Fujiwara, Phys. Rev. B 79, 195110 (2009). 10.1103/PhysRevB.79.195110 Crossref, Google Scholar
  • 20 T. Fujiwara, S. Yamamoto, and Y. Ishii, J. Phys. Soc. Jpn. 72, 777 (2003). 10.1143/JPSJ.72.777 Link, Google Scholar
  • 21 (Supplemental Material) Further details of the Fermi surfaces is provided online. Google Scholar
  • 22 S. Sahrakorpi, H. Lin, R. S. Markiewicz, and A. Bansil, Physica C 460–462, 428 (2007). 10.1016/j.physc.2007.03.109 Crossref, Google Scholar
  • 23 D. Peets, J. Mottershead, B. Wu, I. Elfimov, R. Liang, W. Hardy, D. Bonn, M. Raudsepp, N. Ingle, and A. Damascelli, New J. Phys. 9, 28 (2007). 10.1088/1367-2630/9/2/028 Crossref, Google Scholar
  • 24 E. Pavarini, I. Dasgupta, T. Saha-Dasgupta, O. Jepsen, and O. K. Andersen, Phys. Rev. Lett. 87, 047003 (2001). 10.1103/PhysRevLett.87.047003 Crossref, Google Scholar
  • 25 K. Tanaka, T. Yoshida, A. Fujimori, D. H. Lu, Z.-X. Shen, X.-J. Zhou, H. Eisaki, Z. Hussain, S. Uchida, Y. Aiura, K. Ono, T. Sugaya, T. Mizuno, and I. Terasaki, Phys. Rev. B 70, 092503 (2004). 10.1103/PhysRevB.70.092503 Crossref, Google Scholar
  • 26 H. Sakakibara, K. Suzuki, H. Usui, K. Kuroki, R. Arita, D. J. Scalapino, and H. Aoki, Phys. Rev. B 86, 134520 (2012). 10.1103/PhysRevB.86.134520 Crossref, Google Scholar
  • 27 J. Gazquez, R. Guzman, R. Mishra, E. Bartolomé, J. Salafranca, C. Magén, M. Varela, M. Coll, A. Palau, S. M. Valvidares, P. Gargiani, E. Pellegrin, J. Herrero-Martin, S. J. Pennycook, S. T. Pantelides, T. Puig, and X. Obradors, Adv. Sci. 3, 1500295 (2016). 10.1002/advs.201500295 Crossref, Google Scholar
  •   (28) For the energy calculation of molecules, we carried out several calculations (LSDA, B3LYP and PBE0) and the obtained values of the formation energies are all negative. The value of formation energy listed is the one that is the closest to 0. We take the value of 20 Å for the vacuum gap. Google Scholar
  • 29 Y. Watanabe, N. Komiyama, Y. Shimabukuro, M. Satoh, and S. Kambe, Trans. Mater. Res. Soc. Jpn. 42, 159 (2017). 10.14723/tmrsj.42.159 Crossref, Google Scholar
  • 30 N. Balchev, V. Lovchinov, E. Gattef, A. Staneva, K. Konstantinov, and J. Pirov, J. Supercond. 8, 329 (1995). 10.1007/BF00728166 Crossref, Google Scholar
  • 31 N. Balchev, V. Lovchinov, E. Gattef, and A. Staneva, J. Supercond. 8, 333 (1995). 10.1007/BF00728167 Crossref, Google Scholar
  • 32 R. Mariychuk, P. Popovich, V. Bunda, S. Meszaros, and E. Semrad, Bulg. J. Phys. 27, 33 (2000). Google Scholar
  • 33 M. Isobe, T. Kawashima, K. Kosuda, Y. Matsui, and E. Takayama-Muromachi, Physica C 234, 120 (1994). 10.1016/0921-4534(94)90063-9 Crossref, Google Scholar
  • 34 E. Takayama-Muromachi and M. Isobe, Jpn. J. Appl. Phys. 33, L1399 (1994). 10.1143/JJAP.33.L1399 Crossref, Google Scholar
  • 35 K. Nishiguchi, K. Kuroki, R. Arita, T. Oka, and H. Aoki, Phys. Rev. B 88, 014509 (2013). 10.1103/PhysRevB.88.014509 Crossref, Google Scholar
  • 36 K. Nishiguchi, S. Teranishi, and K. Kusakabe, J. Phys. Soc. Jpn. 86, 084707 (2017). 10.7566/JPSJ.86.084707 Link, Google Scholar
  • 37 K. Nishiguchi, S. Teranishi, K. Kusakabe, and H. Aoki, Phys. Rev. B 98, 174508 (2018). 10.1103/PhysRevB.98.174508 Crossref, Google Scholar
  • 38 H. Eisaki, N. Kaneko, D. L. Feng, A. Damascelli, P. K. Mang, K. M. Shen, Z.-X. Shen, and M. Greven, Phys. Rev. B 69, 064512 (2004). 10.1103/PhysRevB.69.064512 Crossref, Google Scholar
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