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

被引：49

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

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 04期

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

页数：8

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 [J].

Balasubramanian, T ;

Jensen, E ;

Wu, XL ;

Hulbert, SL .

PHYSICAL REVIEW B, 1998, 57 (12) :R6866-R6869

[2] HYDROGEN COVERED W(110) SURFACE - A HYDROGEN LIQUID WITH A PROPENSITY FOR ONE-DIMENSIONAL ORDER [J].

BALDEN, M ;

LEHWALD, S ;

IBACH, H ;

MILLS, DL .

PHYSICAL REVIEW LETTERS, 1994, 73 (06) :854-857

[3] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

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 [J].

BHATTACHARYYA, BK ;

SWIHART, JC .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1984, 14 (07) :1651-1671

[5] Phonon dispersion and electron-phonon coupling in MgB2 and AlB2 [J].

Bohnen, KP ;

Heid, R ;

Renker, B .

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 [J].

Choi, HJ ;

Roundy, D ;

Sun, H ;

Cohen, ML ;

Louie, SG .

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 [J].

Eiguren, A ;

Hellsing, B ;

Reinert, F ;

Nicolay, G ;

Chulkov, EV ;

Silkin, VM ;

Hüfner, S ;

Echenique, PM .

PHYSICAL REVIEW LETTERS, 2002, 88 (06) :66805/1-66805/4

[8]

EIGUREN A, UNPUB

[9] Phonon instabilities in fcc and bcc tungsten [J].

Einarsdotter, K ;

Sadigh, B ;

Grimvall, G ;

Ozolins, V .

PHYSICAL REVIEW LETTERS, 1997, 79 (11) :2073-2076

[10] Electron-phonon interaction using Wannier functions [J].

Giustino, Feliciano ;

Cohen, Marvin L. ;

Louie, Steven G. .

PHYSICAL REVIEW B, 2007, 76 (16)

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