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

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

doi:10.1016/0010-4655(92)90011-M

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 journal › Article › peer-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 TiO_2-x with up to x = 0.2 oxygen vacancies concentration.

Original language	English
Pages (from-to)	222-234
Number of pages	13
Journal	Computer Physics Communications
Volume	71
Issue number	3
DOIs	https://doi.org/10.1016/0010-4655(92)90011-M
Publication status	Published - Sept 1992
Externally published	Yes

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

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10.1016/0010-4655(92)90011-M

Cite this

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title = "Equation of motion method for the electronic structure of disordered transition metal oxides",

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.",

author = "Michalewicz, \{Marek T.\} and Shore, \{Herbert B.\} and N. Tit and Halley, \{J. W.\}",

note = "Funding Information: “School of Physics and Astronomy, University of Minnesota, Minneapolis, MN 55455, USA \textasciitilde{}Department of Physics, San Diego State University, San Diego, CA 92182, USA Division of Information Technology, Commonwealth Scientific and Industrial Research Organization, 723 Swanston Street, Carlton, Victoria 3053, Australia d International Centre for Theoretical Physics, P.O. Box 586, 34100 Trieste, Italy",

year = "1992",

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doi = "10.1016/0010-4655(92)90011-M",

language = "English",

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journal = "Computer Physics Communications",

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T1 - Equation of motion method for the electronic structure of disordered transition metal oxides

AU - Michalewicz, Marek T.

AU - Shore, Herbert B.

AU - Tit, N.

AU - Halley, J. W.

N1 - Funding Information: “School of Physics and Astronomy, University of Minnesota, Minneapolis, MN 55455, USA ~Department of Physics, San Diego State University, San Diego, CA 92182, USA Division of Information Technology, Commonwealth Scientific and Industrial Research Organization, 723 Swanston Street, Carlton, Victoria 3053, Australia d International Centre for Theoretical Physics, P.O. Box 586, 34100 Trieste, Italy

PY - 1992/9

Y1 - 1992/9

N2 - 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.

AB - 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.

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DO - 10.1016/0010-4655(92)90011-M

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JO - Computer Physics Communications

JF - Computer Physics Communications

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ER -

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

Abstract

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