TY - JOUR
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.
UR - http://www.scopus.com/inward/record.url?scp=0026913767&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0026913767&partnerID=8YFLogxK
U2 - 10.1016/0010-4655(92)90011-M
DO - 10.1016/0010-4655(92)90011-M
M3 - Article
AN - SCOPUS:0026913767
SN - 0010-4655
VL - 71
SP - 222
EP - 234
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 3
ER -