Abstract
We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave calculations. Total-energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3–7.4 eV, are shown to be related to strong (formula presented) hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer, and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core-level shift is shown to follow the charge-transfer trend.
| Original language | English |
|---|---|
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 64 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Jan 1 2001 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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Energetics and bonding properties of the Ni /β-SiC (001) interface : An (formula presented) study. / Profeta, G.; Continenza, A.; Freeman, Arthur J.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 64, No. 4, 01.01.2001.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Energetics and bonding properties of the Ni /β-SiC (001) interface
T2 - An (formula presented) study
AU - Profeta, G.
AU - Continenza, A.
AU - Freeman, Arthur J
PY - 2001/1/1
Y1 - 2001/1/1
N2 - We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave calculations. Total-energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3–7.4 eV, are shown to be related to strong (formula presented) hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer, and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core-level shift is shown to follow the charge-transfer trend.
AB - We investigate the adsorption of a Ni monolayer on the (formula presented) (formula presented) surface by means of highly precise first-principles all-electron full-potential linearized augmented plane wave calculations. Total-energy calculations for the Si- and C-terminated surfaces reveal high Ni-SiC adsorption energies, with respect to other metals, confirmining the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3–7.4 eV, are shown to be related to strong (formula presented) hybridization, common to both surface terminations and different adsorption sites and despite the large mismatch, can stabilize overlayer growth. A detailed analysis of the bonding mechanism, hybridization of the surface states, charge transfer, and surface core level shifts reveals the strong covalent character of the bonding. After a proper accounting of the Madelung term, the core-level shift is shown to follow the charge-transfer trend.
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U2 - 10.1103/PhysRevB.64.045303
DO - 10.1103/PhysRevB.64.045303
M3 - Article
AN - SCOPUS:85038274359
VL - 64
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 4
ER -