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

✍ Scribed by Marek T. Michalewicz; Herbert B. Shore; N. Tit; J.W. Halley

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 842 KB
Volume: 71
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(92)90011-m

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✦ Synopsis

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 TiO 2_,~with up to x = 0.2 oxygen vacancies concentration.

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