First principles study of oxygen defects in silicon
Identifieur interne :
005959 ( PascalFrancis/Corpus );
précédent :
005958;
suivant :
005960
First principles study of oxygen defects in silicon
Auteurs : YOUNG JOO LEE ;
R. M. NieminenSource :
-
Computer physics communications [ 0010-4655 ] ; 2001.
RBID : Pascal:02-0154425
Descripteurs français
- Pascal (Inist)
- Structure électronique,
Oxygène,
Défaut cristallin,
Isomérisation,
Thermodynamique,
Théorie cinétique,
Donneur,
Méthode calcul,
Migration,
Simulation numérique,
Thermal donnor,
TD,
3115,
6172,
0270.
English descriptors
Abstract
Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.
Notice en format standard (ISO 2709)
Pour connaître la documentation sur le format Inist Standard.
| pA |
| A01 | 01 | 1 | | @0 0010-4655 |
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| A02 | 01 | | | @0 CPHCBZ |
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| A03 | | 1 | | @0 Comput. phys. commun. |
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| A05 | | | | @2 142 |
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| A06 | | | | @2 1-3 |
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| A08 | 01 | 1 | ENG | @1 First principles study of oxygen defects in silicon |
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| A09 | 01 | 1 | ENG | @1 Proceedings of the conference on computational physics 2000 "New challenges for the new millenium", Gold Coast, Queensland, Australia, December 3-8, 2000 |
|---|
| A11 | 01 | 1 | | @1 YOUNG JOO LEE |
|---|
| A11 | 02 | 1 | | @1 NIEMINEN (R. M.) |
|---|
| A12 | 01 | 1 | | @1 ROBSON (R. E.) @9 ed. |
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| A12 | 02 | 1 | | @1 DRUMMOND (P. D.) @9 ed. |
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| A12 | 03 | 1 | | @1 KHERUNTSYAN (K. V.) @9 ed. |
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| A14 | 01 | | | @1 COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100 @2 02015 HUT @3 FIN @Z 1 aut. @Z 2 aut. |
|---|
| A15 | 01 | | | @1 James Cook University @2 Cairns @3 AUS @Z 1 aut. |
|---|
| A15 | 02 | | | @1 The University of Queensland @2 Brisbane @3 AUS @Z 2 aut. @Z 3 aut. |
|---|
| A18 | 01 | 1 | | @1 International Union of Pure and Applied Physics. Commission on Computational Physics @3 INT @9 patr. |
|---|
| A18 | 02 | 1 | | @1 American Physical Society. Division of Computational Physics @2 College Park, MD @3 USA @9 patr. |
|---|
| A18 | 03 | 1 | | @1 European Physical Society. Computational Physics Group @2 Mulhouse @3 FRA @9 patr. |
|---|
| A20 | | | | @1 305-310 |
|---|
| A21 | | | | @1 2001 |
|---|
| A23 | 01 | | | @0 ENG |
|---|
| A43 | 01 | | | @1 INIST @2 14656 @5 354000103480100590 |
|---|
| A44 | | | | @0 0000 @1 © 2002 INIST-CNRS. All rights reserved. |
|---|
| A45 | | | | @0 8 ref. |
|---|
| A47 | 01 | 1 | | @0 02-0154425 |
|---|
| A60 | | | | @1 P @2 C |
|---|
| A61 | | | | @0 A |
|---|
| A64 | 01 | 1 | | @0 Computer physics communications |
|---|
| A66 | 01 | | | @0 NLD |
|---|
| C01 | 01 | | ENG | @0 Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV. |
|---|
| C02 | 01 | 3 | | @0 001B30A15 |
|---|
| C02 | 02 | 3 | | @0 001B60A72 |
|---|
| C02 | 03 | 3 | | @0 001B00B70 |
|---|
| C03 | 01 | 3 | FRE | @0 Structure électronique @5 01 |
|---|
| C03 | 01 | 3 | ENG | @0 Electronic structure @5 01 |
|---|
| C03 | 02 | 3 | FRE | @0 Oxygène @2 NC @5 02 |
|---|
| C03 | 02 | 3 | ENG | @0 Oxygen @2 NC @5 02 |
|---|
| C03 | 03 | 3 | FRE | @0 Défaut cristallin @5 03 |
|---|
| C03 | 03 | 3 | ENG | @0 Crystal defects @5 03 |
|---|
| C03 | 04 | 3 | FRE | @0 Isomérisation @5 04 |
|---|
| C03 | 04 | 3 | ENG | @0 Isomerization @5 04 |
|---|
| C03 | 05 | 3 | FRE | @0 Thermodynamique @5 05 |
|---|
| C03 | 05 | 3 | ENG | @0 Thermodynamics @5 05 |
|---|
| C03 | 06 | 3 | FRE | @0 Théorie cinétique @5 07 |
|---|
| C03 | 06 | 3 | ENG | @0 Kinetic theory @5 07 |
|---|
| C03 | 07 | 3 | FRE | @0 Donneur @5 08 |
|---|
| C03 | 07 | 3 | ENG | @0 Donors @5 08 |
|---|
| C03 | 08 | 3 | FRE | @0 Méthode calcul @5 09 |
|---|
| C03 | 08 | 3 | ENG | @0 Calculation methods @5 09 |
|---|
| C03 | 09 | 3 | FRE | @0 Migration @5 10 |
|---|
| C03 | 09 | 3 | ENG | @0 Migration @5 10 |
|---|
| C03 | 10 | 3 | FRE | @0 Simulation numérique @5 11 |
|---|
| C03 | 10 | 3 | ENG | @0 Digital simulation @5 11 |
|---|
| C03 | 11 | 3 | FRE | @0 Thermal donnor @4 INC @5 71 |
|---|
| C03 | 12 | 3 | FRE | @0 TD @4 INC @5 72 |
|---|
| C03 | 13 | 3 | FRE | @0 3115 @2 PAC @4 INC @5 91 |
|---|
| C03 | 14 | 3 | FRE | @0 6172 @2 PAC @4 INC @5 92 |
|---|
| C03 | 15 | 3 | FRE | @0 0270 @2 PAC @4 INC @5 93 |
|---|
| N21 | | | | @1 084 |
|---|
| N82 | | | | @1 PSI |
|---|
|
|---|
| pR |
| A30 | 01 | 1 | ENG | @1 Conference on Computational Physics 2000 "New Challenges for the New Millenium" @3 Gold Coast, Queensland AUS @4 2000-12-03 |
|---|
|
|---|
Format Inist (serveur)
| NO : | PASCAL 02-0154425 INIST |
|---|
| ET : | First principles study of oxygen defects in silicon |
|---|
| AU : | YOUNG JOO LEE; NIEMINEN (R. M.); ROBSON (R. E.); DRUMMOND (P. D.); KHERUNTSYAN (K. V.) |
|---|
| AF : | COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100/02015 HUT/Finlande (1 aut., 2 aut.); James Cook University/Cairns/Australie (1 aut.); The University of Queensland/Brisbane/Australie (2 aut., 3 aut.) |
|---|
| DT : | Publication en série; Congrès; Niveau analytique |
|---|
| SO : | Computer physics communications; ISSN 0010-4655; Coden CPHCBZ; Pays-Bas; Da. 2001; Vol. 142; No. 1-3; Pp. 305-310; Bibl. 8 ref. |
|---|
| LA : | Anglais |
|---|
| EA : | Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV. |
|---|
| CC : | 001B30A15; 001B60A72; 001B00B70 |
|---|
| FD : | Structure électronique; Oxygène; Défaut cristallin; Isomérisation; Thermodynamique; Théorie cinétique; Donneur; Méthode calcul; Migration; Simulation numérique; Thermal donnor; TD; 3115; 6172; 0270 |
|---|
| ED : | Electronic structure; Oxygen; Crystal defects; Isomerization; Thermodynamics; Kinetic theory; Donors; Calculation methods; Migration; Digital simulation |
|---|
| LO : | INIST-14656.354000103480100590 |
|---|
| ID : | 02-0154425 |
|---|
Links to Exploration step
Pascal:02-0154425
Le document en format XML
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<sZ>1 aut.</sZ>
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<idno type="ISSN">0010-4655</idno>
</seriesStmt><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Calculation methods</term>
<term>Crystal defects</term>
<term>Digital simulation</term>
<term>Donors</term>
<term>Electronic structure</term>
<term>Isomerization</term>
<term>Kinetic theory</term>
<term>Migration</term>
<term>Oxygen</term>
<term>Thermodynamics</term>
</keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure électronique</term>
<term>Oxygène</term>
<term>Défaut cristallin</term>
<term>Isomérisation</term>
<term>Thermodynamique</term>
<term>Théorie cinétique</term>
<term>Donneur</term>
<term>Méthode calcul</term>
<term>Migration</term>
<term>Simulation numérique</term>
<term>Thermal donnor</term>
<term>TD</term>
<term>3115</term>
<term>6172</term>
<term>0270</term>
</keywords><front><div type="abstract" xml:lang="en">Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.</div>
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</fA05><fA06><s2>1-3</s2>
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</fA09><fA11 i1="01" i2="1"><s1>YOUNG JOO LEE</s1>
</fA11><fA11 i1="02" i2="1"><s1>NIEMINEN (R. M.)</s1>
</fA11><fA12 i1="01" i2="1"><s1>ROBSON (R. E.)</s1>
<s9>ed.</s9>
</fA12><fA12 i1="02" i2="1"><s1>DRUMMOND (P. D.)</s1>
<s9>ed.</s9>
</fA12><fA12 i1="03" i2="1"><s1>KHERUNTSYAN (K. V.)</s1>
<s9>ed.</s9>
</fA12><fA14 i1="01"><s1>COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100</s1>
<s2>02015 HUT</s2>
<s3>FIN</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
</fA14><fA15 i1="01"><s1>James Cook University</s1>
<s2>Cairns</s2>
<s3>AUS</s3>
<sZ>1 aut.</sZ>
</fA15><fA15 i1="02"><s1>The University of Queensland</s1>
<s2>Brisbane</s2>
<s3>AUS</s3>
<sZ>2 aut.</sZ>
<sZ>3 aut.</sZ>
</fA15><fA18 i1="01" i2="1"><s1>International Union of Pure and Applied Physics. Commission on Computational Physics</s1>
<s3>INT</s3>
<s9>patr.</s9>
</fA18><fA18 i1="02" i2="1"><s1>American Physical Society. Division of Computational Physics</s1>
<s2>College Park, MD</s2>
<s3>USA</s3>
<s9>patr.</s9>
</fA18><fA18 i1="03" i2="1"><s1>European Physical Society. Computational Physics Group</s1>
<s2>Mulhouse</s2>
<s3>FRA</s3>
<s9>patr.</s9>
</fA18><fA20><s1>305-310</s1>
</fA20><fA21><s1>2001</s1>
</fA21><fA23 i1="01"><s0>ENG</s0>
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<s5>354000103480100590</s5>
</fA43><fA44><s0>0000</s0>
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</fA45><fA47 i1="01" i2="1"><s0>02-0154425</s0>
</fA47><fA60><s1>P</s1>
<s2>C</s2>
</fA60><fA64 i1="01" i2="1"><s0>Computer physics communications</s0>
</fA64><fA66 i1="01"><s0>NLD</s0>
</fA66><fC01 i1="01" l="ENG"><s0>Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.</s0>
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<s5>01</s5>
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<s2>NC</s2>
<s5>02</s5>
</fC03><fC03 i1="02" i2="3" l="ENG"><s0>Oxygen</s0>
<s2>NC</s2>
<s5>02</s5>
</fC03><fC03 i1="03" i2="3" l="FRE"><s0>Défaut cristallin</s0>
<s5>03</s5>
</fC03><fC03 i1="03" i2="3" l="ENG"><s0>Crystal defects</s0>
<s5>03</s5>
</fC03><fC03 i1="04" i2="3" l="FRE"><s0>Isomérisation</s0>
<s5>04</s5>
</fC03><fC03 i1="04" i2="3" l="ENG"><s0>Isomerization</s0>
<s5>04</s5>
</fC03><fC03 i1="05" i2="3" l="FRE"><s0>Thermodynamique</s0>
<s5>05</s5>
</fC03><fC03 i1="05" i2="3" l="ENG"><s0>Thermodynamics</s0>
<s5>05</s5>
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<s5>07</s5>
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<s5>07</s5>
</fC03><fC03 i1="07" i2="3" l="FRE"><s0>Donneur</s0>
<s5>08</s5>
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<s5>08</s5>
</fC03><fC03 i1="08" i2="3" l="FRE"><s0>Méthode calcul</s0>
<s5>09</s5>
</fC03><fC03 i1="08" i2="3" l="ENG"><s0>Calculation methods</s0>
<s5>09</s5>
</fC03><fC03 i1="09" i2="3" l="FRE"><s0>Migration</s0>
<s5>10</s5>
</fC03><fC03 i1="09" i2="3" l="ENG"><s0>Migration</s0>
<s5>10</s5>
</fC03><fC03 i1="10" i2="3" l="FRE"><s0>Simulation numérique</s0>
<s5>11</s5>
</fC03><fC03 i1="10" i2="3" l="ENG"><s0>Digital simulation</s0>
<s5>11</s5>
</fC03><fC03 i1="11" i2="3" l="FRE"><s0>Thermal donnor</s0>
<s4>INC</s4>
<s5>71</s5>
</fC03><fC03 i1="12" i2="3" l="FRE"><s0>TD</s0>
<s4>INC</s4>
<s5>72</s5>
</fC03><fC03 i1="13" i2="3" l="FRE"><s0>3115</s0>
<s2>PAC</s2>
<s4>INC</s4>
<s5>91</s5>
</fC03><fC03 i1="14" i2="3" l="FRE"><s0>6172</s0>
<s2>PAC</s2>
<s4>INC</s4>
<s5>92</s5>
</fC03><fC03 i1="15" i2="3" l="FRE"><s0>0270</s0>
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<s4>INC</s4>
<s5>93</s5>
</fC03><fN21><s1>084</s1>
</fN21><fN82><s1>PSI</s1>
</fN82><pR><fA30 i1="01" i2="1" l="ENG"><s1>Conference on Computational Physics 2000 "New Challenges for the New Millenium"</s1>
<s3>Gold Coast, Queensland AUS</s3>
<s4>2000-12-03</s4>
</fA30><server><NO>PASCAL 02-0154425 INIST</NO>
<ET>First principles study of oxygen defects in silicon</ET>
<AU>YOUNG JOO LEE; NIEMINEN (R. M.); ROBSON (R. E.); DRUMMOND (P. D.); KHERUNTSYAN (K. V.)</AU>
<AF>COMP/Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100/02015 HUT/Finlande (1 aut., 2 aut.); James Cook University/Cairns/Australie (1 aut.); The University of Queensland/Brisbane/Australie (2 aut., 3 aut.)</AF>
<DT>Publication en série; Congrès; Niveau analytique</DT>
<SO>Computer physics communications; ISSN 0010-4655; Coden CPHCBZ; Pays-Bas; Da. 2001; Vol. 142; No. 1-3; Pp. 305-310; Bibl. 8 ref.</SO>
<LA>Anglais</LA>
<EA>Large scale electronic structure calculations are used to study atomic and electronic structures of oxygen complexes On (1≤ n < 14) and their migration and isomerization in crystalline silicon. Total energies, atomic geometries, charge states, and ionization levels are investigated for the various types of defects. The thermodynamic and the kinetic behaviours of defects are discussed on the basis of the first principles results. The chain-like structures are energetically more favorable than branched ones. The migration energies of the chain-like structures are 0.3∼2.3 eV and those of branched ones are 2.3∼2.5 eV. The activation barriers for the isomerizations between different structures are about 2.3∼2.5 eV.</EA>
<CC>001B30A15; 001B60A72; 001B00B70</CC>
<FD>Structure électronique; Oxygène; Défaut cristallin; Isomérisation; Thermodynamique; Théorie cinétique; Donneur; Méthode calcul; Migration; Simulation numérique; Thermal donnor; TD; 3115; 6172; 0270</FD>
<ED>Electronic structure; Oxygen; Crystal defects; Isomerization; Thermodynamics; Kinetic theory; Donors; Calculation methods; Migration; Digital simulation</ED>
<LO>INIST-14656.354000103480100590</LO>
<ID>02-0154425</ID>
</server>
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