First-principles calculations of β-SiC(001) surfaces

Sabisch, M.; Krüger, Peter; Mazur, A.; Rohlfing, Michael; Pollmann, J.

doi:10.1103/physrevb.53.13121

Cited by 108 publications

(122 citation statements)

References 35 publications

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“…The CASSCF͑4,4͒ calculation predicts a symmetric ͑unbuckled͒ Si-SiC ͑001͒ dimer structure similar to the periodic DFT calculations. 23,27 The highest occupied molecular orbital ͑HOMO͒ and the lowest unoccupied molecular orbital ͑LUMO͒ are ͓Fig. 2͑a͔͒ and * ͓Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The ϾCvCϽ dimer geometry on the C-SiC surface ͑001͒ is predicted to be symmetric by the CASSCF calculation, in qualitative agreement with the previous DFT calculations. 23,26,29 Symmetric dimers are also predicted on the diamond ͑001͒ surfaces by theoretical studies. 44,45 The NOON of the C-SiC ͑001͒ dimer orbital is slightly larger ͑i.e., smaller diradical character, stronger bond͒ than that on diamond ͑001͒.…”

Section: B Carbon-terminated Sic "001…mentioning

confidence: 99%

“…While the previous theoretical studies on SiC ͑001͒ surfaces were performed using empirical potentials, 15,16 semiempirical molecular orbital [17][18][19] calculations and DFT 14,[20][21][22][23][24][25][26][27][28][29][30][31][32] calculations, there have been virtually no ab initio calculations 33 performed on these systems. In particular, it may be important to employ multiconfigurational wave functions to describe the structures of SiC ͑001͒ surfaces by analogy with the dimer of the Si ͑001͒ surface, since the latter a͒ Electronic mail: tamura@cphys.s.kanazawa-u.ac.jp b͒ Electronic mail: mark@si.fi.ameslab.gov exhibits significant partial diradical character.…”

Section: Introductionmentioning

confidence: 99%

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Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

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Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic siliconcarbide (001) (SiC (001)) surfaces. The dimer on silicon-terminated SiC (001) (Si-SiC (001)) is found to be diradical in nature, due to destabilization of the π bond by bending the dimer. Since the SiClattice constant is larger than that of diamond, the >C=C< dimer on the carbonterminated SiC (001) (C-SiC (001)) surface is flatter and its π bond is stronger than those on diamond (001). The bridging dimer on the C-SiC (001) exhibits relatively small multiconfigurational character despite its bent geometry. H2adsorption onto the Si-SiC (001) diradical dimer is more favorable than that onto the partial π bonded Si (001) dimer. As the dimer geometry becomes flatter, the π bond becomes stronger and the H2adsorption on the dimer becomes less favorable. Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic silicon carbide ͑001͒ ͑SiC ͑001͒͒ surfaces. The dimer on silicon-terminated SiC ͑001͒ ͑Si-SiC ͑001͒͒ is found to be diradical in nature, due to destabilization of the bond by bending the dimer. Since the SiC lattice constant is larger than that of diamond, the ϾCvCϽ dimer on the carbon-terminated SiC ͑001͒ ͑C-SiC ͑001͒͒ surface is flatter and its bond is stronger than those on diamond ͑001͒. The bridging dimer on the C-SiC ͑001͒ exhibits relatively small multiconfigurational character despite its bent geometry. H 2 adsorption onto the Si-SiC ͑001͒ diradical dimer is more favorable than that onto the partial bonded Si ͑001͒ dimer. As the dimer geometry becomes flatter, the bond becomes stronger and the H 2 adsorption on the dimer becomes less favorable.

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Section: Resultsmentioning

confidence: 99%

Section: B Carbon-terminated Sic "001…mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Tamura

Gordon

2003

The Journal of Chemical Physics

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“…Our choice is the (001) Si-terminated surface of the zincblende semiconductor SiC, which has been the subject of recent theoretical work [9,10]. The actual structure is 2×1 reconstructed, but even the ideal (truncated bulk) one is insulating, and fits well our purpose of dealing with a test case as simple as possible: the sum rule for this case takes precisely the form of Eq.…”

Section: Preprint Sissa/14/97/cm/scmentioning

confidence: 97%

Dynamical-charge neutrality at a crystal surface

1998

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For both molecules and periodic solids, the ionic dynamical charge tensors which govern the infrared activity are known to obey a dynamical neutrality condition. This condition enforces their sum to vanish (over the whole finite system, or over the crystal cell, respectively). We extend this sum rule to the non trivial case of the surface of a semiinfinite solid and show that, in the case of a polar surface of an insulator, the surface ions cannot have the same dynamical charges as in the bulk. The sum rule is demonstrated through calculations for the Si-terminated SiC(001) surface.

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“…However, the σ states have higher energies than the π ones, instead. This is due to the following aspects: i) the Si-terminated SiC (100) surfaces are 20% smaller than the Si (100) ones and strained Si-dimers are found; ii) carbon is more electronegative than silicon and the latter behave as a cation at the surface with different hybridization of that observed in the Si (100) surface, with a strong contribution from the Si-p z orbitals [12]. Moreover, we have observed that the energy difference between π and π* levels, 1.04 eV, remains almost constant for all wave vectors of the first Brillouin zone, as already observed in previous calculations [5,12].…”

Section: Si-terminated Surfacesmentioning

confidence: 99%

Structural and electronic properties of the SiC (100) surfaces

Soares

Alves

2006

Braz. J. Phys.

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In this work, we present our preliminary ab initio results for the structural and electronic properties of both Si-and C-terminated SiC (100) surfaces in (2×1) and c(2×2) reconstruction patterns. Based on our results, we found that the Si-terminated surfaces are dominated by weak bonded Si-dimers, which are stabilized only at Si-rich conditions, leading to (3×2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2×2) reconstruction pattern, which consists of C 2 pairs over Si bridge sites, in agreement with experimental results.

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First-principles calculations of β-SiC(001) surfaces

Cited by 108 publications

References 35 publications

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Multiconfigurational self-consistent field study of the silicon carbide (001) surface

Dynamical-charge neutrality at a crystal surface

Structural and electronic properties of the SiC (100) surfaces

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