956 citations · 6.7k across the 107 of their papers we have counts for
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Ab initio theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms
A. Davydov, A. Sanna, C. Pellegrini +3
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory fo…
Coupled Kohn-Sham equations for electrons and phonons
Chung-Yu Wang, T. Müller, Sangeeta Sharma +2
This work establishes the algebraic structure of the Kohn-Sham equations to be solved in a density formulation of electron and phonon dynamics, including the superconducting order…
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
José A. Flores-Livas, Maximilian Amsler, Christoph Heil +6
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attai…
Ab initio calculation of a Pb single layer on a Si substrate: two-dimensionality and superconductivity
A. Linscheid, A. Sanna, E. K. U. Gross
We report on first principles calculations of superconductivity in a single layer of lead on a silicon substrate including a full treatment of phononic and RPA screened coulomb int…
First-principles study of superconducting Rare-earth doped CaFe2As2
A. Sanna, G. Profeta, S. Massidda +1
We report a systematic and ab-initio electronic structure calculation of Ca0.75 M0.25 Fe2 As2 with M = Ca, Sr, Eu, La, Ce, Pr, Nd, Pm, Sm, Na, K, Rb. The recently reported experime…
Local measurement of the Eliashberg function of Pb islands: enhancement of electron-phonon coupling by quantum well states
Michael Schackert, Tobias Märkl, Jasmin Jandke +5
Inelastic tunneling spectroscopy of Pb islands on Cu(111) obtained by scanning tunneling microscopy below 1K provides a direct access to the local Eliashberg function of the island…
Phononic Self energy effects and superconductivity in CaC
A. Sanna, S. Pittalis, J. K. Dewhurst +5
We study the graphite intercalated compound CaC by means of Eliashberg theory, focusing on the anisotropy properties. An analysis of the electron-phonon coupling is performed,…
Theoretical Investigation of Optical Conductivity in Ba [Fe(1-x)Co(x)]2 As2
A. Sanna, F. Bernardini, G. Profeta +6
We report on theoretical calculations of the optical conductivity of Ba [Fe(1-x)Co(x)]2 As2, as obtained from density functional theory within the full potential LAPW method. A tho…
Static and Dynamical Susceptibility of LaO1-xFxFeAs
M. Monni, F. Bernardini, G. Profeta +7
The mechanism of superconductivity and magnetism and their possible interplay have recently been under debate in pnictides. A likely pairing mechanism includes an important role of…
Why magnetism in CeOFFeAs and LaOFFeAs is different
S. Sharma, S. Shallcross, J. K. Dewhurst +4
Using state-of-the-art first-principles calculations we study the magnetic behaviour of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An a…
Multiband superconductivity in Pb, H under pressure and CaBeSi from {\it ab-initio} calculations
C. Bersier, A. Floris, P. Cudazzo +10
Superconductivity in Pb, H under extreme pressure and CaBeSi, in the framework of the density functional theory for superconductors, is discussed. A detailed analysis on how the el…
Role of Coulomb interaction in the superconducting properties of CaC6 and H under pressure
S. Massidda, F. Bernardini, C. Bersier +10
Superconductivity in intercalated graphite CaC6 and H under extreme pressure, in the framework of superconducting density functional theory, is discussed. A detailed analysis on ho…
Magnetic properties of LaOFFeAs
S. Sharma, J. K. Dewhurst, S. Shallcross +6
Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping…
Superconductivity in lithium, potassium and aluminium under extreme pressure: A first-principles study
G. Profeta, C. Franchini, N. N. Lathiotakis +7
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), whil…
Superconducting properties of MgB2 from first principles
A. Floris, G. Profeta, N. N. Lathiotakis +6
Solid MgB has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the…
Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
M. Lüders, M. A. L. Marques, N. N. Lathiotakis +6
A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms o…