Superconducting Chevrel Phase Pbmo $ {6} $ S $ {8} $ from First Principles
Superconducting Chevrel phase PbMo6S8 from first principles Giovanni Marini,1, 2 Antonio Sanna,3 Camilla Pellegrini,4 Christophe Bersier,5 Erio Tosatti,6, 7, 8 and Gianni Profeta9, 10 1Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio 10, I-67100 L'Aquila Italy 2SPIN-CNR, University of L'Aquila, Via Vetoio 10, I-67100 L'Aquila Italy 3Max-Planck Institut f¨urMikrostrukturPhysik, Weinberg 2, 06120 Halle, Germany 4Department of Physics and Geology, University of Perugia, Via Pascoli 33, 06123 Perugia, Italy 5Max-Planck Institut f¨urMikrostrukturPhysik, Weinberg 2, 06120 Halle, (Germany) 6International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy 7CNR-IOM Democritos National Simulation Center, Via Bonomea 265, 34136 Trieste, Italy 8The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy 9Department of Physical and Chemical Sciences, University of L'Aquila, Via Vetoio 10, I-67100 L'Aquila (Italy) 10SPIN-CNR, University of L'Aquila, Via Vetoio 10, I-67100 L'Aquila (Italy) Chevrel ternary superconductors show an intriguing coexistence of molecular aspects, large electron-phonon and electron-electron correlations, which to some extent still impedes their quan- titative understanding. We present a first principles study on the prototypical Chevrel compound PbMo6S8, including electronic, structural and vibrational properties at zero and high pressure. We confirm the presence of an extremely strong electron-phonon coupling, linked to the proximity to a R3-P1 structural phase transition, which weakens as the system, upon applied pressures, is driven away from the phase boundary. A detailed description of the superconducting state is obtained by means of fully ab initio superconducting density functional theory (SCDFT).
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