Wannier interpolation scheme for phonon-induced potentials:: Application to bulk MgB2, W, and the (1x1) H-covered W(110) surface

被引:47
作者
Eiguren, Asier [1 ,2 ]
Ambrosch-Draxl, Claudia [1 ]
机构
[1] Univ Min & Met Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria
[2] DIPC, Donostia San Sebastian 20018, Spain
关键词
D O I
10.1103/PhysRevB.78.045124
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an efficient scheme for calculating phonon-induced potentials with high precision. The method exploits the idea of Wannier functions applied to the change of the electron potentials, allowing for an accurate evaluation of coupling constants for arbitrary wave vectors. In order to demonstrate the capability of the method, we include three examples: bulk MgB2, bcc tungsten, and the hydrogen covered 1x1 W(110) surface. For these cases we calculate the momentum resolved (k dependent) Eliashberg function for a selected set of k points and the electron-phonon mass enhancement parameter lambda(k).
引用
收藏
页数:8
相关论文
共 31 条
  • [1] Large value of the electron-phonon coupling parameter (λ=1.15) and the possibility of surface superconductivity at the Be(0001) surface
    Balasubramanian, T
    Jensen, E
    Wu, XL
    Hulbert, SL
    [J]. PHYSICAL REVIEW B, 1998, 57 (12) : R6866 - R6869
  • [2] HYDROGEN COVERED W(110) SURFACE - A HYDROGEN LIQUID WITH A PROPENSITY FOR ONE-DIMENSIONAL ORDER
    BALDEN, M
    LEHWALD, S
    IBACH, H
    MILLS, DL
    [J]. PHYSICAL REVIEW LETTERS, 1994, 73 (06) : 854 - 857
  • [3] Phonons and related crystal properties from density-functional perturbation theory
    Baroni, S
    de Gironcoli, S
    Dal Corso, A
    Giannozzi, P
    [J]. REVIEWS OF MODERN PHYSICS, 2001, 73 (02) : 515 - 562
  • [4] CALCULATION OF THE ANISOTROPY OF THE ELECTRON PHONON MASS-ENHANCEMENT PARAMETER AND THE CYCLOTRON MASS IN INDIUM
    BHATTACHARYYA, BK
    SWIHART, JC
    [J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1984, 14 (07): : 1651 - 1671
  • [5] Phonon dispersion and electron-phonon coupling in MgB2 and AlB2
    Bohnen, KP
    Heid, R
    Renker, B
    [J]. PHYSICAL REVIEW LETTERS, 2001, 86 (25) : 5771 - 5774
  • [6] First-principles calculation of the superconducting transition in MgB2 within the anisotropic Eliashberg formalism -: art. no. 020513
    Choi, HJ
    Roundy, D
    Sun, H
    Cohen, ML
    Louie, SG
    [J]. PHYSICAL REVIEW B, 2002, 66 (02) : 1 - 4
  • [7] Role of bulk and surface phonons in the decay of metal surface states -: art. no. 066805
    Eiguren, A
    Hellsing, B
    Reinert, F
    Nicolay, G
    Chulkov, EV
    Silkin, VM
    Hüfner, S
    Echenique, PM
    [J]. PHYSICAL REVIEW LETTERS, 2002, 88 (06) : 66805/1 - 66805/4
  • [8] EIGUREN A, UNPUB
  • [9] Phonon instabilities in fcc and bcc tungsten
    Einarsdotter, K
    Sadigh, B
    Grimvall, G
    Ozolins, V
    [J]. PHYSICAL REVIEW LETTERS, 1997, 79 (11) : 2073 - 2076
  • [10] Electron-phonon interaction using Wannier functions
    Giustino, Feliciano
    Cohen, Marvin L.
    Louie, Steven G.
    [J]. PHYSICAL REVIEW B, 2007, 76 (16):