Electronic-Structure Calculation of 3d Transition-Metal Point Defects in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Franz Beeler ◽  
Ole K. Andersen ◽  
Matthias Scheffler
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Point Defects ◽  
Ground States ◽  
Structure Calculation ◽  
Electronic Structure Calculation ◽  
Iron Group ◽  
Metal Impurities ◽  
Donor And Acceptor ◽  
Transition Metal Impurities

AbstractThe states of lowest energy have been calculated for iron-group (3d) transition-metal impurities in silicon. The donor and acceptor levels reproduce all experimentally observed transitions and trends. The theory predicts that the ground states of the early 3d interstitials and late 3d substitutionals have low spin. This is in conflict with the generally accepted model of Ludwig and Woodbury, if applied to these impurities, but not with existing experiments.

Electronic-structure calculation of point defects in silicon

1987 ◽  
Vol 44 (3) ◽  
pp. 297-305 ◽  
Author(s):  
F. Beeler ◽  
O.K. Andersen ◽  
O. Gunnarsson ◽  
O. Jepsen ◽  
M. Scheffler
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Structure Calculation ◽  
Electronic Structure Calculation

Energy Levels of Point Defects in Perovskite Oxides

1994 ◽  
Vol 361 ◽  
Author(s):  
J. Robertson ◽  
W. L. Warren
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Band Gap ◽  
Point Defects ◽  
Energy Levels ◽  
Perovskite Oxides ◽  
Atomic Electron ◽  
Metal Impurities ◽  
Transition Metal Impurities ◽  
Trapped Electron

ABSTRACTThe band structure and energy levels of defects in BaTi3, PbTiO3 and PbZrO3 are calculated and compared. The band gap of Pb(Zr,Ti)O3 varies little because the band edges are formed of Pb 6s and 6p states. The charged Ti and O vacancies are found to be shallow. Transition metal impurities at the B site are found to give rise to numerous charge states because of their high intra-atomic electron repulsion. The levels of Cr4+, Fe4+ and Co4+ lie near midgap. Ti3+ trapped electron centers become deep at higher Zr contents in PZT.

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