Superconductivity and electron-phonon coupling in lithium at high pressures

Bazhirov, Timur; Noffsinger, Jesse; Cohen, Marvin L.

doi:10.1103/physrevb.82.184509

Cited by 43 publications

(41 citation statements)

References 35 publications

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“…and rs= 3 3/(4πρ) and Ωp= 4πρ/m * were calculated using the electron density ρ and the band effective mass m * , with m * evaluated from the fitting of the calculated density of states by that of the parabolic band. Ab initio density functional perturbation theory with the Wannier-interpolation scheme, Ref 62.…”

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confidence: 99%

Density Functional Theory for Plasmon-Assisted Superconductivity

Akashi

Arita

2014

J. Phys. Soc. Jpn.

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We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap equation which includes the plasmon effect. For the case of lithium under high pressures, we show that the plasmon effect substantially enhances the transition temperature (Tc) by cooperating with the conventional phonon mechanism and results in a better agreement between the theoretical and experimentally observed Tc. Our present formalism will be a first step to density functional theory for unconventional superconductors.Comment: 9 pages, 7 figures; accepted for publication in J. Phys. Soc. Jpn. Special Topics; conference proceedings of The International Conference on Strongly Correlated Electron Systems (SCES) 201

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confidence: 99%

Density Functional Theory for Plasmon-Assisted Superconductivity

Akashi

Arita

2014

J. Phys. Soc. Jpn.

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“…In addition, the importance of particular phonon wavevectors in superconductivity has been demonstrated in Li and other materials. [15][16][17] Given that the sc R mode has particular importance in the structural transition in As, its role in superconductivity would also be interesting to understand. Such physical insight might also be applicable to our understanding of other materials that undergo changes in structure and T c with pressure, such as the other Group V elements.…”

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Electron-phonon coupling and superconductivity in arsenic under pressure

Chan¹,

Malone²,

Cohen³

2012

Phys. Rev. B

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We perform first-principles calculations of the electronic structure, phonon dispersion, and electron-phonon coupling in elemental As at various pressures above and below the rhombohedral A7 to simple cubic (sc) structural transition. We find that the electron-phonon coupling constant λ, and hence the superconducting transition temperature Tc, is largest near the structural transition and decreases away from it. Changes in λ as a function of pressure are primarly explained by changes in the density of states at the Fermi level for pressures below the transition, and by changes in phonon frequency for pressures above the transition. Although the couplings to the Γ1 optical phonon mode (for A7) and the R phonon mode (for sc) are large, the contribution of these modes to λ for their respective structures is modest.

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“…[13,14] These results not only compare well with experimental results for Li, [15][16][17][18] but are equivalent, if not better, than those produced by other recent methods. [19][20][21] Furthermore, Profeta et. al.…”

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confidence: 95%

Electronic structure of francium

Koufos

Papaconstantopoulos

2013

Int. J. Quantum Chem.

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This article presents the first calculations of the electronic structure of francium for the bcc, fcc, and hcp structures, using the linearized augmented plane wave (LAPW) method. Both the local density approximation (LDA) and generalized gradient approximation (GGA) were used to calculate the electronic structure and total energy of francium (Fr). The GGA and LDA both found the total energy of the hcp structure to be slightly below that of the fcc and bcc structures, respectively. This is in agreement with similar results for the other alkali metals where the bcc structure is found not to be the ground state in contradiction to experiment. The equilibrium lattice constant, bulk modulus, and superconductivity parameters were calculated. Calculations of the enthalpy of the system suggest a structural transition from hcp to bcc under a pressure of 0.57 GPa. Using the McMillan-Gaspari-Gyorffy theories, we found that under further pressures, in the range of 3-14 GPa, Fr could be a superconductor with critical temperature up to 7 K. This is consistent with the other alkali metals and originates from an increase of the d-like density of states at the Fermi level, which makes the alkali metals behave like transition metals.

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Superconductivity and electron-phonon coupling in lithium at high pressures

Cited by 43 publications

References 35 publications

Density Functional Theory for Plasmon-Assisted Superconductivity

Density Functional Theory for Plasmon-Assisted Superconductivity

Electron-phonon coupling and superconductivity in arsenic under pressure

Electronic structure of francium

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