Understanding and designing novel superconductors with first-principles calculations
Dr. Lilia Boeri
TU Graz, Institute of Theoretical and Computational Physics
17:15 - 18:15 Tuesday 04 October 2016 TUG P2 First-principles (DFT) calculations have played an increasingly important role in the field of superconductivity, starting with the explanation of two-band superconductivity in magnesium diboride in 2001, [1] and culminating with successful prediction of a record-breaking critical temperature of 203 K in ultra-dense hydrogen sulfide.[2]
In this talk, I will review my most important contributions to the field, showing how ab-initio downfolding and linear response calculations can be use to understand and predict superconducting trends in intercalated graphites due to interlayer states [3] and electron-phonon iteraction, magnetic and superconducting trends in iron-based superconductors. [4]
I will then present recent results on high-pressure hydrides and related compounds, which demonstrate the current predictive power of ab-initio methods for superconductivity and thermodynamics, [5] and discuss my future perspectives on the field.
[1] J. Nagamatsu et al., Nature 410, 63-64 (2001).
[2] A.P. Drozdov, M.I. Eremets and I.A. Troyan, Nature 525, 73 (2015); D. Duan et al, Sci. Rep. 4, 6968 (2014).
[3] L. Boeri et al., Phys. Rev. B 76, 064510 (2007); J. S. Kim et al., Phys. Rev. Lett. 99, 027001 (2007) and Phys. Rev. B 74, 214513 (2006).
[4] L. Boeri et al., Phys. Rev. Lett. 101, 026403; I. I. Mazin et al., Phys Rev. B, 78, 085104 (2008); L. Boeri et al., Phys. Rev. B 82, 020506 (R), 2010; O. K. Andersen and L. Boeri, Annalen der Physik, 523, 1 (2011); T. Schickling, et al., Phys. Rev. Lett. 108, 036406 (2012); C. Heil et al., Phys. Rev. B 90, 165122 (2014); L. Ortenzi et al., Phys. Rev. Lett. 114, 047001 (2015).
[5] J. A. Flores-Livas, et al., Phys. Rev. B 93, 020508(R) (2016); C. Heil and L. Boeri, Phys. Rev. B 92, 060508(R) (2015); C. Kokail, C. Heil and L. Boeri, Phys Rev. B, Rapid Comm., in press.
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