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Titolo:
Electron correlation in the Si(100) surface
Autore:
Paz, O; da Silva, AJR; Saenz, JJ; Artacho, E;
Indirizzi:
Univ Autonoma Madrid, Dept Fis Mat Condensada, Madrid 28049, Spain Univ Autonoma Madrid Madrid Spain 28049 Condensada, Madrid 28049, Spain Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil Univ Sao Paulo Sao Paulo Brazil BR-05315970 BC05315970 Sao Paulo, Brazil Autonomous Univ Madrid, Inst Nicolas Cabrera, E-28049 Madrid, Spain Autonomous Univ Madrid Madrid Spain E-28049 brera, E-28049 Madrid, Spain
Titolo Testata:
SURFACE SCIENCE
, volume: 482, anno: 2001,
parte:, 1
pagine: 458 - 463
SICI:
0039-6028(20010620)482:<458:ECITSS>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
SI(001) SURFACE; SEMICONDUCTOR SURFACES; ASYMMETRIC DIMERS; BUCKLED DIMERS; H-2 DESORPTION; LARGE SYSTEMS; RECONSTRUCTION; ADSORPTION; PSEUDOPOTENTIALS; APPROXIMATION;
Keywords:
density functional calculations; surface relaxation and reconstruction; silicon; low index single crystal surfaces;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
38
Recensione:
Indirizzi per estratti:
Indirizzo: Paz, O Univ Autonoma Madrid, Dept Fis Mat Condensada, C-III, Madrid 28049,Spain Univ Autonoma Madrid C-III Madrid Spain 28049 Madrid 28049, Spain
Citazione:
O. Paz et al., "Electron correlation in the Si(100) surface", SURF SCI, 482, 2001, pp. 458-463

Abstract

Motivated by the controversy between quantum chemists and solid-state physicists, and by recent experimental results. spin-polarized density-functional (DFT) calculations are used to probe electron correlation in the Si(1 0 0) reconstructed surface. The ground state displays antiferromagnetic spin polarization for low dimer inclinations indicating. not magnetic order. butthe importance of Mott-like correlations among dangling bonds. The lowest energy corresponds to a higher dimer inclination with no spin. DFT energies, however, should be taken with caution here. Our results together with quantum-chemical findings suggest dimers with highly correlated electrons thattend to buckle due to interactions with other dimers. (C) 2001 Elsevier Science B.V. All rights reserved.

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Documento generato il 02/12/20 alle ore 17:38:53