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Titolo:
Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2
Autore:
Pacchioni, G; Erbetta, D; Ricci, D; Fanciulli, M;
Indirizzi:
Univ Milan, Bicocca, Ist Nazl Fis Mat, Dipartimento Sci Mat, I-20125 Milan, Italy Univ Milan Milan Italy I-20125 ipartimento Sci Mat, I-20125 Milan, Italy Ist Nazl Fis Mat, Lab MDM, Agrate Brianza, MI, Italy Ist Nazl Fis Mat Agrate Brianza MI Italy MDM, Agrate Brianza, MI, Italy
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 26, volume: 105, anno: 2001,
pagine: 6097 - 6102
SICI:
1520-6106(20010705)105:26<6097:ESODCP>2.0.ZU;2-6
Fonte:
ISI
Lingua:
ENG
Soggetto:
AB-INITIO CALCULATIONS; OPTICAL-ABSORPTION; POINT-DEFECTS; SPECTRAL PROPERTIES; SPIN-RESONANCE; ALPHA-QUARTZ; SILICA; PHOSPHORUS; PURE; GE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
31
Recensione:
Indirizzi per estratti:
Indirizzo: Pacchioni, G Univ Milan, Bicocca, Ist Nazl Fis Mat, Dipartimento Sci Mat, Via R Cozzi 53, I-20125 Milan, Italy Univ Milan Via R Cozzi 53 Milan ItalyI-20125 5 Milan, Italy
Citazione:
G. Pacchioni et al., "Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2", J PHYS CH B, 105(26), 2001, pp. 6097-6102

Abstract

We have studied the ground-state properties of phosphorus-related dia- andparamagnetic point defects in P-doped silica and alpha -quartz. Density functional theory calculations have been performed to determine the structure, charge and spin distribution of the P1, P2, and P4 centers. P1 consists of a three-coordinated P atom substituting for a Si atom in the SiO2 lattice, [(O-)(3)P-.](+), in radical form; P2 denotes a four-coordinated P, [(O-)(2)P-.(-O)(2)](0); P4 has only two P-O bonds, [(O-)(2)P-.](0). These centersoriginate from electron or hole trapping derived from diamagnetic precursors. The computed hyperfine coupling matrices of the paramagnetic centers fully confirm the proposed assignment of the P1, P2 and P4 structures to the observed EPR signals in P-doped silica and P2 in alpha -quartz.

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Documento generato il 09/04/20 alle ore 08:50:50