Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities in silicon. A Si10 cluster models the nearest Si atoms around a tetrahedral interstitial site in crystalline Si. The dangling bonds of the Si atoms are saturated by hydrogens. The effect of the Si core electrons is represented by an effective potential. Characteristic for the electronic structure of the low-lying states of the neutral, singly positive, and doubly positive ions in silicon is the presence of fairly delocalized but still predominantly transition-metal (3d)-like orbitals of t2 and e symmetry. For all ions the energy of the weighted average of the terms belonging to a configuration is lowest for the configuration with maximum occup...
The X-Si4H12 and X-Si20H28 (X = P or N) cluster models were studied by the MNDO method. Energy level...
Native defects in Si are of obvious importance in microelectronic device processing. Self-interstiti...
Computational investigations on semiconductor (silicon or germanium) clusters (Sinor Gen) in combina...
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities i...
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities i...
The electronic structures of the dilute transition metal (TM) impurities, V2+, Cr+, Mn2+, and Mn0 in...
The locations and electronic structures of dilute Mn2+ and Er3+ impurity ions in silicon are studied...
The application of molecular ab initio methods to investigate the electronic structure of localized ...
By using ab initio electronic structure calculations within density functional theory, we study the ...
The electrical levels of various combinations of transition metal-H defects in Si are calculated usi...
Silicon is one of the most applied elements in the semiconductor industries. With the ongoing miniat...
Using first-principles methods, we systematically study the mechanism of defect formation and electr...
A first-principles spin-polarised local density functional cluster method is used to explore the str...
The X-Si4H12 and X-Si20H28 (X = P or N) cluster models were studied by the MNDO method. Energy level...
Native defects in Si are of obvious importance in microelectronic device processing. Self-interstiti...
Computational investigations on semiconductor (silicon or germanium) clusters (Sinor Gen) in combina...
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities i...
Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities i...
The electronic structures of the dilute transition metal (TM) impurities, V2+, Cr+, Mn2+, and Mn0 in...
The locations and electronic structures of dilute Mn2+ and Er3+ impurity ions in silicon are studied...
The application of molecular ab initio methods to investigate the electronic structure of localized ...
By using ab initio electronic structure calculations within density functional theory, we study the ...
The electrical levels of various combinations of transition metal-H defects in Si are calculated usi...
Silicon is one of the most applied elements in the semiconductor industries. With the ongoing miniat...
Using first-principles methods, we systematically study the mechanism of defect formation and electr...
A first-principles spin-polarised local density functional cluster method is used to explore the str...
The X-Si4H12 and X-Si20H28 (X = P or N) cluster models were studied by the MNDO method. Energy level...
Native defects in Si are of obvious importance in microelectronic device processing. Self-interstiti...
Computational investigations on semiconductor (silicon or germanium) clusters (Sinor Gen) in combina...