Publications

  1. Computational screening of useful hole-electron dopants in SnO2. Miglė Graužinytė, S. Goedecker and José A. Flores-Livas. Submitted September 2017.
  2. Stable structures of exohedrally decorated C60-fullerenes. Deb Sankar De, José A. Flores-Livas, et al. Submitted September 2017.
  3. Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU accelerated Supercomputers. L. E. Ratcliff, A. Degomme, José A. Flores-Livas, et al. Submitted Sept. 2017.
  4. Magnetic Nitride Perovskites. R. Sarmiento-Perez, et al. and José A. Flores-Livas.  Submitted July 2017.
  5. Ab initio Eliashberg theory: Making genuine predictions of superconducting features. Antonio Sana, José A. Flores-Livas, Arkady Davydov, Gianni Profeta, Kay Dewhurst, Sangeeta Sharma and E. K. U. Gross. Invited paper in Special Topics of J. Phys. Soc. Jpn. (Japanese Journal of Physics). Accepted September 2017.
  6. Emergence of superconductivity in doped H2O ice at high pressure. José A. Flores-Livas, Antonio Sanna, Miglė Graužinytė, Arkadiy Davydov, Stefan Goedecker and Miguel A.L. Marques. Scientific Reports June 2017.
  7. Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure. José A. Flores-Livas, Antonio Sana, Alexander P. Drozdov, Lilia Boeri, Gianni Profeta, Mikhail Eremets and Stefan Goedecker.  Editor’s Suggestion. Phys. Rev. Materials 1, 024802 – Published 20 July 2017.
  8. L10 stacked binaries as candidates for hard-magnets. Yu-ichiro Matsushita, Galia Madjarova, José A. Flores-Livas, John K. Dewhurst, Claudia Felser, Sangeeta Sharma and E. K. U. Gross. Annalen der Physik 2017.
  9. The elephant in the room of density functional theory calculations. Stig Rune Jensen, Santanu Saha, José A. Flores-Livas, Volker Blum, Stefan Goedecker and Luca Frediani. (arxiv) J. Phys. Chem. Lett., 2017, 8 (7), pp 1449–1457, March 14th 2017.
  10. Structural classification in accelerated material design approaches: application to low enthalpy high pressure phases of SH3 and SeH3. José A. Flores-Livas, Antonio Sanna and Stefan Goedecker. Novel Superconducting Materials. Volume 3, Issue 1, Pages 6–13, Published online 22 Feb 2017.
  11. Reproducibility in density functional theory calculations of solids. Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang and Stefaan Cottenier. Science 351, 6280 – Published online 24 Mars 2016.
  12. High temperature superconductivity in sulfur and selenium hydrides at high pressure. José A. Flores-Livas, Antonio Sanna and E. K. U. Gross. Eur. Phys. J. B,  Published online 07 March 2016 (arXiv).

  13. New phases in the Ba-Si phase diagram under high pressure by ab initio structural search. Jingming Shi, Wenwen Cui, José A. Flores-Livas, Alfonso San-Miguel, Silvana Botti and Miguel A.L. Marques. Phys. Chem. Chem. Phys.,  Published online 15 Feb 2016.
  14. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. José A. Flores-Livas, Maximilian Amsler, Christoph Heil, Antonio Sanna, Lilia Boeri, Gianni Profeta, Chris Wolverton, Stefan Goedecker, E. K. U. Gross. Editor’s Suggestion. Phys. Rev. B 93, 020508(R) – Published 26 January 2016 arXiv.

  15. Superconductivity in an expanded phase of ZnO: an ab initio study. D. Hapiuk, M. A. L. Marques, P. Mélinon, S. Botti, B. Masenelli and José A. Flores-Livas. New J. Phys. 17 043034 – Published 21 April  2015.
  16. José A. Flores-Livas and Antonio Sanna. Superconductivity in intercalated group-IV honeycomb structures. Phys. Rev. B 91, 054508 – Published 9 February 2015.
  17. Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach. Maximilian Amsler, José A. Flores-Livas, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker.  Phys. Rev. Lett. 112, 199801 (2014) – Published 13 May 2014.
  18. Prediction of a novel monoclinic carbon allotrope. Maximilian Amsler, José A. Flores-Livas, Miguel A.L. Marques, Silvana Botti, Stefan Goedecker. The European Physical Journal B, September 2013.
  19. Carbon structures and defect planes in diamond at high pressure. Silvana Botti, Maximilian Amsler, José A. Flores-Livas, Paul Ceria, Stefan Goedecker, and Miguel A. L. Marques. Phys. Rev. B 88, 014102 – Published 8 July 2013.
  20. Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications.  Silvana Botti, José A. Flores-Livas, Maximilian Amsler, Stefan Goedecker, and Miguel A. L. Marques. Phys. Rev. B 86, 121204(Rapid. Comm.) – Published 27 September 2012.
  21. Novel Structural Motifs in Low Energy Phases of LiAlH4. Maximilian Amsler, José A. Flores-Livas, Tran Doan Huan, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker. Phys. Rev. Lett. 108, 205505 – Published 16 May 2012.
  22. Raman activity of sp3 carbon allotropes under pressure: A density functional theory study. José A. Flores-Livas, Lauri Lehtovaara, Maximilian Amsler, Stefan Goedecker, Stéphane Pailhès, Silvana Botti, Alfonso San Miguel, and Miguel A. L. Marques. Phys. Rev. B 85, 155428 – Published 13 April 2012.
  23. p-Doping in Expanded Phases of ZnO: An Ab Initio Study. D. Hapiuk, Miguel A. L. Marques, P. Melinon, José A. Flores-Livas, Silvana Botti, and B. Masenelli. Phys. Rev. Lett. 108, 115903 – Published 16 March 2012.
  24. High-Pressure Structures of Disilane and Their Superconducting Properties. José A. Flores-Livas, Maximilian Amsler, Thomas J. Lenosky, Lauri Lehtovaara, Silvana Botti, Miguel A. L. Marques, and Stefan Goedecker. Phys. Rev. Lett. 108, 117004 – Published 14 March 2012.
  25. Crystal Structure of Cold Compressed Graphite. Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara, Felix Balima, S. Alireza Ghasemi, Denis Machon, Stéphane Pailhès, Alexander Willand, Damien Caliste, Silvana Botti, Alfonso San Miguel, Stefan Goedecker, and Miguel A. L. Marques. Phys. Rev. Lett. 108, 065501 – Published 7 February 2012.
  26. Superconductivity in layered binary silicides: A density functional theory study. José A. Flores-Livas, Régis Debord, Silvana Botti, Alfonso San Miguel, Stéphane Pailhès, and Miguel A. L. Marques. Phys. Rev. B 84, 184503 – Published 4 November 2011.
  27. Enhancing the Superconducting Transition Temperature of BaSi2 by Structural Tuning. José A. Flores-Livas, Régis Debord, Silvana Botti, Alfonso San Miguel, Miguel A. L. Marques, and Stéphane Pailhès. Phys. Rev. Lett. 106, 087002 – Published 22 February 2011.
  28. Primeras etapas en el crecimiento de películas delgadas de teloruro de cadmio (CdTe) por sublimación en espacio cerrado. José. A. Flores-Livas, J. L. Peña, E. Martínez Guerra, and E. Perez-Tijerina. Ciencia UANL 1405-9177, vol. XIV, p. 46, 2011.
  29. Deposito de películas ultradelgadas de ZnO por ALD: Atomic layer deposition. E. Martínez Guerra, José. A. Flores-Livas, and E. Perez-Tijerina Ciencia UANL 1405-9177, vol. XIII, p. 247, 2010.