Ab initiocalculations of superconductivity in palladium under pressure
Author(s) -
Tomoki Takezawa,
Hitose Nagara,
Naoshi Suzuki
Publication year - 2005
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.71.012515
Subject(s) - superconductivity , condensed matter physics , ambient pressure , ab initio , perturbation theory (quantum mechanics) , phonon , ab initio quantum chemistry methods , materials science , coupling constant , palladium , electron , physics , thermodynamics , quantum mechanics , chemistry , molecule , biochemistry , catalysis
We have calculated the phonon dispersion and the electron-phonon interaction in palladium at ambient and under pressure using ab initio methods and evaluated superconducting transition temperature on the basis of the BCS theory. At ambient pressure, we have evaluated the electron-phonon coupling constant to be λ=0.377 by the use of the density-functional perturbation theory, and estimated the spin fluctuation effect in relation to the experimental data of specific heat. The vanishing of the superconducting transition at ambient pressure is resulted from the spin fluctuation effect. The spin fluctuation effect reduces with increasing pressure, and the superconductivity appears under pressure
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