Structure Of Transition Metal Impurities Research Articles

Electronic structure of transition-metal impurities in semiconductors: Cu in GaP

A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of $3d$ impurity is calculated within the $\text{LDA}+\text{U}$ (local density approximation with interaction) version of density functional method, whereas the host electron Green function is calculated by using the linearized augmented plane wave expansion. The method is applied to the Cu impurity in GaP. The results of calculations are compared to those obtained within the supercell local density approximation procedure. It is shown that in the Green function approach Cu impurity has an unfilled $3d$ shell. This result paves a way to explanation of the magnetic order in dilute ${\text{Ga}}_{1\ensuremath{-}x}{\text{Cu}}_{x}\text{P}$ alloys.

The electronic structure of transition-metal impurities in SrTiO3

The electronic structure of transition-metal impurities is studied using a semi-empirical tight-binding parametrisation of the band structure of SrTiO3, together with the Green function method. The energy levels, with spin polarisation, are calculated for isolated chromium, manganese and cobalt, following previous work on iron and vanadium, together with their associated complex with an oxygen vacancy VO. For charge-transfer processes from valence band, the optical transition spectral shape is deduced and compared with experiments.

A CBLM approach to the electronic structure of transition metal impurities in silicon

physica status solidi (b)Volume 133, Issue 2 p. K111-K114 Short Note a CBLM approach to the electronic structure of transition metal impurities in silicon S. Wilke, S. Wilke Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this authorJ. Mašek, J. Mašek Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this authorB. Velický, B. Velický Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this author S. Wilke, S. Wilke Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this authorJ. Mašek, J. Mašek Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this authorB. Velický, B. Velický Institute of Physics, Czechoslovak Academy of Sciences, Prague Search for more papers by this author First published: 1 February 1986 https://doi.org/10.1002/pssb.2221330249 Na Slovance 2, 18040 Praha 8, Czechoslovakia. AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat Volume133, Issue21 February 1986Pages K111-K114 RelatedInformation

Calculation of the electronic structure of transition metal impurities in semiconductors

The electronic structure of ideal substitutional 3d impurities in germanium is calculated self-consistently within the local density formalism. Regulating the chemical trend of impurity levels is revealed in the case of the non-magnetic state. The magnetic state of the iron impurity is also presented.

Electronic Structure of Transition Metal Impurities in Iron

Electronic Structure of Transition Metal Impurities in Iron