Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
Identifieur interne : 000C43 ( France/Analysis ); précédent : 000C42; suivant : 000C44Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
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Abstract
An implementation of the GW approximation (GWA) based on the all-electron projector-augmented-wave (PAW) method is presented, where the screened Coulomb interaction is computed within the random-phase approximation (RPA) instead of the plasmon-pole model. Two different ways of computing the self-energy are reported. The method is used successfully to determine the quasiparticle energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs, NaH, and KH. To illustrate the method the real and imaginary part of the frequency-dependent self-energy together with the spectral function of silicon are computed. Finally, the GWA results are compared with other calculations, highlighting that all-electron GWA results can differ markedly from those based on pseudopotential approaches.
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Lebegue</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institut de Physique et de Chimie des Materiaux de Strasbourg (IPCMS), UMR 7504 du CNRS, 23 rue du Loess, 67037 Strasbourg, France</s1><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">France</country><wicri:regionArea>Institut de Physique et de Chimie des Materiaux de Strasbourg (IPCMS), UMR 7504 du CNRS, 23 rue du Loess, 67037 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Alsace</region><settlement type="city">Strasbourg</settlement></placeName></affiliation><affiliation wicri:level="2"><inist:fA14 i1="02"><s1>Department of Physics, University of California, Davis, California 95616</s1><sZ>1 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Californie</region></placeName><wicri:cityArea>Department of Physics, University of California, Davis</wicri:cityArea></affiliation></author><author><name sortKey="Arnaud, B" uniqKey="Arnaud B">B. Arnaud</name><affiliation wicri:level="3"><inist:fA14 i1="03"><s1>Groupe Matiere condensee et Materiaux (GMCM), Campus de Beaulieu-Bat 11A 35042 Rennes cedex, France</s1><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">France</country><wicri:regionArea>Groupe Matiere condensee et Materiaux (GMCM), Campus de Beaulieu-Bat 11A 35042 Rennes cedex</wicri:regionArea><placeName><region type="region" nuts="2">Région Bretagne</region><settlement type="city">Rennes</settlement></placeName></affiliation></author><author><name sortKey="Alouani, M" uniqKey="Alouani M">M. Alouani</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institut de Physique et de Chimie des Materiaux de Strasbourg (IPCMS), UMR 7504 du CNRS, 23 rue du Loess, 67037 Strasbourg, France</s1><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">France</country><wicri:regionArea>Institut de Physique et de Chimie des Materiaux de Strasbourg (IPCMS), UMR 7504 du CNRS, 23 rue du Loess, 67037 Strasbourg</wicri:regionArea><placeName><region type="region" nuts="2">Alsace</region><settlement type="city">Strasbourg</settlement></placeName></affiliation><affiliation wicri:level="2"><inist:fA14 i1="04"><s1>Kavli Institute of Theoretical Physics, University of California, Santa Barbara, California 93111</s1><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Californie</region></placeName><wicri:cityArea>Kavli Institute of Theoretical Physics, University of California, Santa Barbara</wicri:cityArea></affiliation></author><author><name sortKey="Bloechl, P E" uniqKey="Bloechl P">P. E. Bloechl</name><affiliation wicri:level="2"><inist:fA14 i1="04"><s1>Kavli Institute of Theoretical Physics, University of California, Santa Barbara, California 93111</s1><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Californie</region></placeName><wicri:cityArea>Kavli Institute of Theoretical Physics, University of California, Santa Barbara</wicri:cityArea></affiliation><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>Institute of Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10 D-38678 Clausthal Zellerfeld, Germany</s1><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institute of Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10 D-38678 Clausthal Zellerfeld</wicri:regionArea><wicri:noRegion>38678 Clausthal Zellerfeld</wicri:noRegion><wicri:noRegion>Leibnizstr. 10 D-38678 Clausthal Zellerfeld</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">03-0232949</idno><date when="2003-04-15">2003-04-15</date><idno type="stanalyst">PASCAL 03-0232949 AIP</idno><idno type="RBID">Pascal:03-0232949</idno><idno type="wicri:Area/Main/Corpus">00D561</idno><idno type="wicri:Area/Main/Repository">00C474</idno><idno type="wicri:Area/France/Extraction">000C43</idno></publicationStmt><seriesStmt><idno type="ISSN">1098-0121</idno><title level="j" type="abbreviated">Phys. rev., B, Condens. matter mater. phys.</title><title level="j" type="main">Physical review. B, Condensed matter and materials physics</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Alkali metal halides</term><term>Aluminium compounds</term><term>Elemental semiconductors</term><term>III-V semiconductors</term><term>Indium compounds</term><term>Insulating materials</term><term>Measuring methods</term><term>Potassium compounds</term><term>Silicon</term><term>Silicon compounds</term><term>Sodium compounds</term><term>Theoretical study</term><term>Total energy</term><term>Wide band gap semiconductors</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>7115M</term><term>7120N</term><term>Etude théorique</term><term>Méthode mesure</term><term>Calcul APW</term><term>Energie totale</term><term>Isolant</term><term>Métal alcalin halogénure</term><term>Sodium composé</term><term>Potassium composé</term><term>Semiconducteur élémentaire</term><term>Silicium</term><term>Semiconducteur bande interdite large</term><term>Silicium composé</term><term>Semiconducteur III-V</term><term>Aluminium composé</term><term>Indium composé</term></keywords><keywords scheme="Wicri" type="concept" xml:lang="fr"><term>Isolant</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">An implementation of the GW approximation (GWA) based on the all-electron projector-augmented-wave (PAW) method is presented, where the screened Coulomb interaction is computed within the random-phase approximation (RPA) instead of the plasmon-pole model. Two different ways of computing the self-energy are reported. The method is used successfully to determine the quasiparticle energies of six semiconducting or insulating materials: Si, SiC, AlAs, InAs, NaH, and KH. To illustrate the method the real and imaginary part of the frequency-dependent self-energy together with the spectral function of silicon are computed. Finally, the GWA results are compared with other calculations, highlighting that all-electron GWA results can differ markedly from those based on pseudopotential approaches.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1098-0121</s0></fA01><fA02 i1="01"><s0>PRBMDO</s0></fA02><fA03 i2="1"><s0>Phys. rev., B, Condens. matter mater. phys.</s0></fA03><fA05><s2>67</s2></fA05><fA06><s2>15</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH</s1></fA08><fA11 i1="01" i2="1"><s1>LEBEGUE (S.)</s1></fA11><fA11 i1="02" i2="1"><s1>ARNAUD (B.)</s1></fA11><fA11 i1="03" i2="1"><s1>ALOUANI (M.)</s1></fA11><fA11 i1="04" i2="1"><s1>BLOECHL (P. E.)</s1></fA11><fA14 i1="01"><s1>Institut de Physique et de Chimie des Materiaux de Strasbourg (IPCMS), UMR 7504 du CNRS, 23 rue du Loess, 67037 Strasbourg, France</s1><sZ>1 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="02"><s1>Department of Physics, University of California, Davis, California 95616</s1><sZ>1 aut.</sZ></fA14><fA14 i1="03"><s1>Groupe Matiere condensee et Materiaux (GMCM), Campus de Beaulieu-Bat 11A 35042 Rennes cedex, France</s1><sZ>2 aut.</sZ></fA14><fA14 i1="04"><s1>Kavli Institute of Theoretical Physics, University of California, Santa Barbara, California 93111</s1><sZ>3 aut.</sZ><sZ>4 aut.</sZ></fA14><fA14 i1="05"><s1>Institute of Theoretical Physics, Clausthal University of Technology, Leibnizstr. 10 D-38678 Clausthal Zellerfeld, Germany</s1><sZ>4 aut.</sZ></fA14><fA20><s2>155208-155208-10</s2></fA20><fA21><s1>2003-04-15</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>144 B</s2></fA43><fA44><s0>8100</s0><s1>© 2003 American Institute of Physics. 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