Interatomic electron transport by semiempirical and ab initio tight-binding approaches

P. Weinberger, I. Turek, J. Kudrnovský, V. Drchal, L. Szunyogh

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

A unified approach to interatomic electron transport within Kubo linear-response theory is sketched that is applicable both in semiempirical (matrix:element-based) and ab initio (wave-function-based) tight-binding (TB) techniques. This approach is based on a systematic neglect of the electron motion inside the atomic (Wigner-Seitz) cells leading thus to velocity operators describing pure intersite hopping. This is achieved by using piecewise constant coordinates, i.e., coordinates that are constant inside the cells. The formalism is presented within the simple semiempirical TB method, the TB linear muffin-tin orbital (LMTO) method, and the screened Korringa-Kohn-Rostoker (KKR) method with emphasis on the formal analogy of the derived formulas. The results provide a justification of current assumptions used in semiempirical TB schemes, an assessment of properties of recent TB-LMTO approaches, and an alternative formulation of electron transport within the screened KKR method. The formalism is illustrated by a calculation of residual resistivity of substitutionally disordered fcc Ag-Pd alloys.

Original languageEnglish
Article number125101
Pages (from-to)1251011-12510110
Number of pages11259100
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number12
Publication statusPublished - Mar 15 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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