Equation of motion method for the electronic structure of disordered transition metal oxides

Marek T. Michalewicz, Herbert B. Shore, N. Tit, J. W. Halley

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The equation of motion method is very well suited for studying the electronic density of states of disordered systems, especially those described by a tight binding Hamiltonian. The Hamiltonian problem is solved in direct space, hence the method can be applied to the systems with high substitutional disorder (oxygen vacancies, dopants), surfaces and interfaces and to study the local electronic environment in the presence of disorder. The presented version of the program was used to obtain the local, total and surface electronic density of states of rutile TiO2-x with up to x = 0.2 oxygen vacancies concentration.

Original languageEnglish
Pages (from-to)222-234
Number of pages13
JournalComputer Physics Communications
Volume71
Issue number3
DOIs
Publication statusPublished - Sep 1992
Externally publishedYes

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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