First-principles study of the quaternary semiconductor superlattices (GaX)1/(YAs)1 (X=N, P; Y=Al, In)
Identifieur interne : 019733 ( Main/Repository ); précédent : 019732; suivant : 019734First-principles study of the quaternary semiconductor superlattices (GaX)1/(YAs)1 (X=N, P; Y=Al, In)
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Abstract
We have performed first-principles relativistic pseudopotential calculations to study the structural and electronic properties of quaternary semiconductor superlattices composed of GaAlAsN, InGaAsP, and GaAlAsP. Due to the complexity and low symmetry of the quaternary superstructure, the total energy as well as the force and stress in the system are calculated to determine the equilibrium structural parameters. The band structures of these quaternary superlattices have been calculated and the energy band gaps have been obtained. A relativistic Hartree-Fock local density approximation pseudopotential calculation also has been performed to reinforce the result of the energy band gap for the GaAlAsN system that is predicted to be gapless. A systematic comparison of the calculated electronic structure of the quaternary superlattices with the related binary compounds is presented. It is found that the virtual-crystal approximation fails to provide a proper description for these systems and the effects of chemical bonding and ionicity of the anion atoms are very important in determining the structural and electronic properties of the quaternary compounds. © 1996 The American Physical Society.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">First-principles study of the quaternary semiconductor superlattices (GaX)<sub>1</sub>/(YAs)<sub>1</sub> (X=N, P; Y=Al, In)</title><author><name sortKey="Gu, Y M" uniqKey="Gu Y">Y. M. Gu</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Physics, University of Nevada, Las Vegas, Nevada 89154</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Nevada</region></placeName><wicri:cityArea>Department of Physics, University of Nevada, Las Vegas</wicri:cityArea></affiliation></author><author><name sortKey="Pang, T" uniqKey="Pang T">T. Pang</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Physics, University of Nevada, Las Vegas, Nevada 89154</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Nevada</region></placeName><wicri:cityArea>Department of Physics, University of Nevada, Las Vegas</wicri:cityArea></affiliation></author><author><name sortKey="Chen, C" uniqKey="Chen C">C. Chen</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Physics, University of Nevada, Las Vegas, Nevada 89154</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Nevada</region></placeName><wicri:cityArea>Department of Physics, University of Nevada, Las Vegas</wicri:cityArea></affiliation></author><author><name sortKey="Wang, E G" uniqKey="Wang E">E. G. Wang</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China</s1><sZ>4 aut.</sZ></inist:fA14><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>Institute of Physics, Chinese Academy of Sciences, Beijing 100080</wicri:regionArea><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Ting, C S" uniqKey="Ting C">C. S. Ting</name><affiliation wicri:level="2"><inist:fA14 i1="03"><s1>Texas Center for Superconductivity, University of Houston, Houston, Texas 77204</s1><sZ>5 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Texas</region></placeName><wicri:cityArea>Texas Center for Superconductivity, University of Houston, Houston</wicri:cityArea></affiliation><affiliation wicri:level="2"><inist:fA14 i1="04"><s1>Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204</s1><sZ>5 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Texas</region></placeName><wicri:cityArea>Texas Center for Superconductivity and Department of Physics, University of Houston, Houston</wicri:cityArea></affiliation></author><author><name sortKey="Bylander, D M" uniqKey="Bylander D">D. M. Bylander</name><affiliation wicri:level="2"><inist:fA14 i1="05"><s1>Department of Physics, University of Texas, Austin, Texas 78712</s1><sZ>6 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Texas</region></placeName><wicri:cityArea>Department of Physics, University of Texas, Austin</wicri:cityArea></affiliation></author><author><name sortKey="Kleinman, L" uniqKey="Kleinman L">L. Kleinman</name><affiliation wicri:level="2"><inist:fA14 i1="05"><s1>Department of Physics, University of Texas, Austin, Texas 78712</s1><sZ>6 aut.</sZ><sZ>7 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">Texas</region></placeName><wicri:cityArea>Department of Physics, University of Texas, Austin</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">97-0115596</idno><date when="1996-11-15">1996-11-15</date><idno type="stanalyst">PASCAL 97-0115596 AIP</idno><idno type="RBID">Pascal:97-0115596</idno><idno type="wicri:Area/Main/Corpus">018912</idno><idno type="wicri:Area/Main/Repository">019733</idno></publicationStmt><seriesStmt><idno type="ISSN">0163-1829</idno><title level="j" type="abbreviated">Phys. rev., B, Condens. matter</title><title level="j" type="main">Physical review. B, Condensed matter</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Aluminium arsenides</term><term>Band theory</term><term>Chemical bonds</term><term>Crystal structure</term><term>Electronic structure</term><term>Energy gap</term><term>Gallium nitrides</term><term>Gallium phosphides</term><term>Indium arsenides</term><term>Semiconductor materials</term><term>Superlattices</term><term>Theoretical study</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Matériau semiconducteur</term><term>Superréseau</term><term>Gallium nitrure</term><term>Gallium phosphure</term><term>Aluminium arséniure</term><term>Indium arséniure</term><term>Structure cristalline</term><term>Structure électronique</term><term>Bande interdite</term><term>Théorie bandes</term><term>Liaison chimique</term><term>7320D</term><term>6865</term><term>7120N</term><term>Etude théorique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We have performed first-principles relativistic pseudopotential calculations to study the structural and electronic properties of quaternary semiconductor superlattices composed of GaAlAsN, InGaAsP, and GaAlAsP. Due to the complexity and low symmetry of the quaternary superstructure, the total energy as well as the force and stress in the system are calculated to determine the equilibrium structural parameters. The band structures of these quaternary superlattices have been calculated and the energy band gaps have been obtained. A relativistic Hartree-Fock local density approximation pseudopotential calculation also has been performed to reinforce the result of the energy band gap for the GaAlAsN system that is predicted to be gapless. A systematic comparison of the calculated electronic structure of the quaternary superlattices with the related binary compounds is presented. It is found that the virtual-crystal approximation fails to provide a proper description for these systems and the effects of chemical bonding and ionicity of the anion atoms are very important in determining the structural and electronic properties of the quaternary compounds. © 1996 The American Physical Society.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0163-1829</s0></fA01><fA02 i1="01"><s0>PRBMDO</s0></fA02><fA03 i2="1"><s0>Phys. rev., B, Condens. matter</s0></fA03><fA05><s2>54</s2></fA05><fA06><s2>19</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>First-principles study of the quaternary semiconductor superlattices (GaX)<sub>1</sub>/(YAs)<sub>1</sub> (X=N, P; Y=Al, In)</s1></fA08><fA11 i1="01" i2="1"><s1>GU (Y. M.)</s1></fA11><fA11 i1="02" i2="1"><s1>PANG (T.)</s1></fA11><fA11 i1="03" i2="1"><s1>CHEN (C.)</s1></fA11><fA11 i1="04" i2="1"><s1>WANG (E. G.)</s1></fA11><fA11 i1="05" i2="1"><s1>TING (C. S.)</s1></fA11><fA11 i1="06" i2="1"><s1>BYLANDER (D. M.)</s1></fA11><fA11 i1="07" i2="1"><s1>KLEINMAN (L.)</s1></fA11><fA14 i1="01"><s1>Department of Physics, University of Nevada, Las Vegas, Nevada 89154</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="02"><s1>Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China</s1><sZ>4 aut.</sZ></fA14><fA14 i1="03"><s1>Texas Center for Superconductivity, University of Houston, Houston, Texas 77204</s1><sZ>5 aut.</sZ></fA14><fA14 i1="04"><s1>Texas Center for Superconductivity and Department of Physics, University of Houston, Houston, Texas 77204</s1><sZ>5 aut.</sZ></fA14><fA14 i1="05"><s1>Department of Physics, University of Texas, Austin, Texas 78712</s1><sZ>6 aut.</sZ><sZ>7 aut.</sZ></fA14><fA20><s1>13784-13790</s1></fA20><fA21><s1>1996-11-15</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>© 1997 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>97-0115596</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physical review. B, Condensed matter</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>We have performed first-principles relativistic pseudopotential calculations to study the structural and electronic properties of quaternary semiconductor superlattices composed of GaAlAsN, InGaAsP, and GaAlAsP. Due to the complexity and low symmetry of the quaternary superstructure, the total energy as well as the force and stress in the system are calculated to determine the equilibrium structural parameters. The band structures of these quaternary superlattices have been calculated and the energy band gaps have been obtained. A relativistic Hartree-Fock local density approximation pseudopotential calculation also has been performed to reinforce the result of the energy band gap for the GaAlAsN system that is predicted to be gapless. A systematic comparison of the calculated electronic structure of the quaternary superlattices with the related binary compounds is presented. It is found that the virtual-crystal approximation fails to provide a proper description for these systems and the effects of chemical bonding and ionicity of the anion atoms are very important in determining the structural and electronic properties of the quaternary compounds. © 1996 The American Physical Society.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70C20D</s0></fC02><fC02 i1="02" i2="3"><s0>001B60H65</s0></fC02><fC02 i1="03" i2="3"><s0>001B70A20N</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Matériau semiconducteur</s0></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Semiconductor materials</s0></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Superréseau</s0></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Superlattices</s0></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Gallium nitrure</s0><s2>NK</s2></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Gallium nitrides</s0><s2>NK</s2></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Gallium phosphure</s0><s2>NK</s2></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Gallium phosphides</s0><s2>NK</s2></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Aluminium arséniure</s0><s2>NK</s2></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Aluminium arsenides</s0><s2>NK</s2></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Indium arséniure</s0><s2>NK</s2></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Indium arsenides</s0><s2>NK</s2></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Structure cristalline</s0></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Crystal structure</s0></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Structure électronique</s0></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Electronic structure</s0></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Bande interdite</s0></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Energy gap</s0></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Théorie bandes</s0></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Band theory</s0></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Liaison chimique</s0></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Chemical bonds</s0></fC03><fC03 i1="12" i2="3" l="FRE"><s0>7320D</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="13" i2="3" l="FRE"><s0>6865</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="14" i2="3" l="FRE"><s0>7120N</s0><s2>PAC</s2><s4>INC</s4></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Etude théorique</s0></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Theoretical study</s0></fC03><fC07 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0></fC07><fC07 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0></fC07><fN21><s1>229</s1></fN21><fN47 i1="01" i2="1"><s0>9722M01410</s0></fN47></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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