Intrinsic character of the (3 × 3) to (√3 × √5) phase transition in Pb/Si(111)

Physical Review Letters

Volumn 94, Issue 4, 2005, Pages

  Brihuega, I ^a   Custance, O ^a,b   Pérez, Rubén ^a   Gomez Rodriguez J M ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b Handai Frontier Research Center   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC RESOLUTION; FIRST-PRINCIPLES CALCULATIONS; FREE-OF-DEFECTS REGION; SURFACE PERIODICITY;

CHEMICAL ANALYSIS; ELECTRON DIFFRACTION; FOURIER TRANSFORMS; LEAD; SCANNING TUNNELING MICROSCOPY; SILICON; ULTRAHIGH VACUUM;

PHASE TRANSITIONS;

EID: 18144410208     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.94.046101     Document Type: Article

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24. We use a (3 × 3) unit cell with three Pb atoms and six Si layers, the last one being saturated with H atoms. Ultrasoft pseudopotentials (including d Pb orbitals as valence states) and a cutoff of 260 eV have been used.
25. Both the √3 structure and the (3 × 3) ground state in Pb/Si(111) are metallic, in good agreement with our experimental STS measurements. A detailed analysis of these STS measurements will be published elsewhere.
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28. Some short-range order exists in the different mosaic phase (50% Si) at RT that indicates an effective nearest-neighbor repulsion between Si adatoms [see E. Ganz et al., Phys. Rev. B 43, 7316 (1991); L. Ottaviano et al., Phys. Rev. B 67, 045401 (2003)].This short-range interaction should not be confused with the long-range (3 3) interaction discarded by the present experiments
29. Some short-range order exists in the different mosaic phase (50% Si) at RT that indicates an effective nearest-neighbor repulsion between Si adatoms [see E. Ganz et al., Phys. Rev. B 43, 7316 (1991); L. Ottaviano et al., Phys. Rev. B 67, 045401 (2003)].This short-range interaction should not be confused with the long-range (3 3) interaction discarded by the present experiments.
30. When we have the coexistence of (3 × 3)-Pb domains with (√7 × √3)-Pb islands on the same image, we present it in a derivative view in order to visualize simultaneously both phases with atomic resolution.