Ab initio study of InxGa1-xN - Performance of the alchemical mixing approximation
Identifieur interne : 000202 ( Main/Repository ); précédent : 000201; suivant : 000203Ab initio study of InxGa1-xN - Performance of the alchemical mixing approximation
Auteurs : RBID : Pascal:14-0036159Descripteurs français
- Pascal (Inist)
- Calcul ab initio, Pseudopotentiel, Composition chimique, Approximation cristal virtuel, Constante élasticité, Densité état électron, Bande interdite, Structure bande, Relation contrainte déformation, Gallium Indium Nitrure Mixte, Effet pression, Paramètre cristallin, Structure wurtzite, Structure blende, Nitrure de gallium, Semiconducteur, InxGa1-xN, Gauchissement de bande.
English descriptors
- KwdEn :
- Ab initio calculations, Band bowing, Band structure, Blende structure, Chemical composition, Elastic constants, Electronic density of states, Energy gap, Gallium Indium Nitrides Mixed, Gallium nitride, Lattice parameters, Pressure effects, Pseudopotential, Semiconductor materials, Stress-strain relations, Virtual crystal approximation, Wurtzite structure.
Abstract
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) InxGa1-xN alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann-Feynmann stresses, the elastic constants have been evaluated directly from the strain-stress relation. Values of all the quantities calculated for parent InN and GaN have been compared with the literature data and then evaluated as functions of composition x on a dense, 0.05 step, grid. Some results have been obtained which, to authors' knowledge, have not yet been reported in the literature, like composition dependent elastic constants in ZB structures or composition dependent pressure derivatives of elastic constants. The band-gap has been calculated within the MBJLDA approximation. Additionally, the band-gaps for pure InN and GaN have been calculated with the Wien2k code, for comparison purposes. The evaluated quantities have been compared with the available literature reporting supercell-based ab initio calculations and on that basis conclusions concerning the performance of the alchemical mixing approach have been drawn. An overall agreement of the results with the literature data is satisfactory. A small deviation from linearity of the lattice parameters and some elastic constants has been found to be due to the lack of the local relaxation of the structure in the VCA. The big bowing of the band-gap, characteristic of the clustered structure, is also mainly due to the lack of the local relaxation in the VCA. The method, when applied with caution, may serve as supplementary tool to other approaches in ab initio studies of alloy systems.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Ab initio study of In<sub>x</sub>Ga<sub>1-x</sub>N - Performance of the alchemical mixing approximation</title><author><name sortKey="Scharoch, P" uniqKey="Scharoch P">P. Scharoch</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Physics, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27</s1><s2>50-370 Wrocław</s2><s3>POL</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Pologne</country><wicri:noRegion>50-370 Wrocław</wicri:noRegion></affiliation></author><author><name sortKey="Winiarski, M J" uniqKey="Winiarski M">M. J. Winiarski</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2</s1><s2>50-422 Wrocław</s2><s3>POL</s3><sZ>2 aut.</sZ></inist:fA14><country>Pologne</country><wicri:noRegion>50-422 Wrocław</wicri:noRegion></affiliation></author><author><name sortKey="Polak, M P" uniqKey="Polak M">M. P. Polak</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Institute of Physics, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27</s1><s2>50-370 Wrocław</s2><s3>POL</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Pologne</country><wicri:noRegion>50-370 Wrocław</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">14-0036159</idno><date when="2014">2014</date><idno type="stanalyst">PASCAL 14-0036159 INIST</idno><idno type="RBID">Pascal:14-0036159</idno><idno type="wicri:Area/Main/Corpus">000201</idno><idno type="wicri:Area/Main/Repository">000202</idno></publicationStmt><seriesStmt><idno type="ISSN">0927-0256</idno><title level="j" type="abbreviated">Comput. mater. sci.</title><title level="j" type="main">Computational materials science</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Ab initio calculations</term><term>Band bowing</term><term>Band structure</term><term>Blende structure</term><term>Chemical composition</term><term>Elastic constants</term><term>Electronic density of states</term><term>Energy gap</term><term>Gallium Indium Nitrides Mixed</term><term>Gallium nitride</term><term>Lattice parameters</term><term>Pressure effects</term><term>Pseudopotential</term><term>Semiconductor materials</term><term>Stress-strain relations</term><term>Virtual crystal approximation</term><term>Wurtzite structure</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Calcul ab initio</term><term>Pseudopotentiel</term><term>Composition chimique</term><term>Approximation cristal virtuel</term><term>Constante élasticité</term><term>Densité état électron</term><term>Bande interdite</term><term>Structure bande</term><term>Relation contrainte déformation</term><term>Gallium Indium Nitrure Mixte</term><term>Effet pression</term><term>Paramètre cristallin</term><term>Structure wurtzite</term><term>Structure blende</term><term>Nitrure de gallium</term><term>Semiconducteur</term><term>InxGa1-xN</term><term>Gauchissement de bande</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) In<sub>x</sub>Ga<sub>1-x</sub>N alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann-Feynmann stresses, the elastic constants have been evaluated directly from the strain-stress relation. Values of all the quantities calculated for parent InN and GaN have been compared with the literature data and then evaluated as functions of composition x on a dense, 0.05 step, grid. Some results have been obtained which, to authors' knowledge, have not yet been reported in the literature, like composition dependent elastic constants in ZB structures or composition dependent pressure derivatives of elastic constants. The band-gap has been calculated within the MBJLDA approximation. Additionally, the band-gaps for pure InN and GaN have been calculated with the Wien2k code, for comparison purposes. The evaluated quantities have been compared with the available literature reporting supercell-based ab initio calculations and on that basis conclusions concerning the performance of the alchemical mixing approach have been drawn. An overall agreement of the results with the literature data is satisfactory. A small deviation from linearity of the lattice parameters and some elastic constants has been found to be due to the lack of the local relaxation of the structure in the VCA. The big bowing of the band-gap, characteristic of the clustered structure, is also mainly due to the lack of the local relaxation in the VCA. The method, when applied with caution, may serve as supplementary tool to other approaches in ab initio studies of alloy systems.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0927-0256</s0></fA01><fA03 i2="1"><s0>Comput. mater. sci.</s0></fA03><fA05><s2>81</s2></fA05><fA08 i1="01" i2="1" l="ENG"><s1>Ab initio study of In<sub>x</sub>Ga<sub>1-x</sub>N - Performance of the alchemical mixing approximation</s1></fA08><fA11 i1="01" i2="1"><s1>SCHAROCH (P.)</s1></fA11><fA11 i1="02" i2="1"><s1>WINIARSKI (M. J.)</s1></fA11><fA11 i1="03" i2="1"><s1>POLAK (M. P.)</s1></fA11><fA14 i1="01"><s1>Institute of Physics, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27</s1><s2>50-370 Wrocław</s2><s3>POL</s3><sZ>1 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="02"><s1>Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2</s1><s2>50-422 Wrocław</s2><s3>POL</s3><sZ>2 aut.</sZ></fA14><fA20><s1>358-365</s1></fA20><fA21><s1>2014</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>26032</s2><s5>354000501628670510</s5></fA43><fA44><s0>0000</s0><s1>© 2014 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>63 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>14-0036159</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Computational materials science</s0></fA64><fA66 i1="01"><s0>NLD</s0></fA66><fC01 i1="01" l="ENG"><s0>The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) In<sub>x</sub>Ga<sub>1-x</sub>N alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann-Feynmann stresses, the elastic constants have been evaluated directly from the strain-stress relation. Values of all the quantities calculated for parent InN and GaN have been compared with the literature data and then evaluated as functions of composition x on a dense, 0.05 step, grid. Some results have been obtained which, to authors' knowledge, have not yet been reported in the literature, like composition dependent elastic constants in ZB structures or composition dependent pressure derivatives of elastic constants. The band-gap has been calculated within the MBJLDA approximation. Additionally, the band-gaps for pure InN and GaN have been calculated with the Wien2k code, for comparison purposes. The evaluated quantities have been compared with the available literature reporting supercell-based ab initio calculations and on that basis conclusions concerning the performance of the alchemical mixing approach have been drawn. An overall agreement of the results with the literature data is satisfactory. A small deviation from linearity of the lattice parameters and some elastic constants has been found to be due to the lack of the local relaxation of the structure in the VCA. The big bowing of the band-gap, characteristic of the clustered structure, is also mainly due to the lack of the local relaxation in the VCA. The method, when applied with caution, may serve as supplementary tool to other approaches in ab initio studies of alloy systems.</s0></fC01><fC02 i1="01" i2="3"><s0>001B70A20N</s0></fC02><fC02 i1="02" i2="3"><s0>001B60B20D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Calcul ab initio</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Ab initio calculations</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Pseudopotentiel</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Pseudopotential</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Composition chimique</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Chemical composition</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Approximation cristal virtuel</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Virtual crystal approximation</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Elastic constants</s0><s5>06</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Densité état électron</s0><s5>07</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Electronic density of states</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Bande interdite</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Energy gap</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Structure bande</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Band structure</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Relation contrainte déformation</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Stress-strain relations</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Gallium Indium Nitrure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Gallium Indium Nitrides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="11" i2="3" l="FRE"><s0>Effet pression</s0><s5>12</s5></fC03><fC03 i1="11" i2="3" l="ENG"><s0>Pressure effects</s0><s5>12</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>13</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>13</s5></fC03><fC03 i1="13" i2="X" l="FRE"><s0>Structure wurtzite</s0><s5>15</s5></fC03><fC03 i1="13" i2="X" l="ENG"><s0>Wurtzite structure</s0><s5>15</s5></fC03><fC03 i1="13" i2="X" l="SPA"><s0>Estructura wurtzita</s0><s5>15</s5></fC03><fC03 i1="14" i2="X" l="FRE"><s0>Structure blende</s0><s5>16</s5></fC03><fC03 i1="14" i2="X" l="ENG"><s0>Blende structure</s0><s5>16</s5></fC03><fC03 i1="14" i2="X" l="SPA"><s0>Estructura blenda</s0><s5>16</s5></fC03><fC03 i1="15" i2="X" l="FRE"><s0>Nitrure de gallium</s0><s5>17</s5></fC03><fC03 i1="15" i2="X" l="ENG"><s0>Gallium nitride</s0><s5>17</s5></fC03><fC03 i1="15" i2="X" l="SPA"><s0>Galio nitruro</s0><s5>17</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Semiconducteur</s0><s5>18</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Semiconductor materials</s0><s5>18</s5></fC03><fC03 i1="17" i2="3" l="FRE"><s0>InxGa1-xN</s0><s4>INC</s4><s5>52</s5></fC03><fC03 i1="18" i2="3" l="FRE"><s0>Gauchissement de bande</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="18" i2="3" l="ENG"><s0>Band bowing</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>041</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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