Structural and elastic properties of strained Mg1_xSrxSe revealed
Identifieur interne : 000040 ( Main/Repository ); précédent : 000039; suivant : 000041Structural and elastic properties of strained Mg1_xSrxSe revealed
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Abstract
For the first time, detailed first principle calculations within the generalized gradient approximation (GGA) are performed to study electronic structure and elastic properties of Mg1_xSrxSe ternary alloys at various concentrations of Sr atoms. Band gap energies are predicted for the ternary alloys with x=0.47 concentration to have a minimum energy gap of 2.07 eV. From our calculations the alloy closely follows Vegard's law with a small bowing parameter of -0.0103 Å. Calculated elastic constants are given along with other elastic properties for the ternary alloys. Among the examined structures, Sr-rich alloys display a large Poisson's ratio indicating a stretch densifying property. The resemblance of the calculated lattice parameter at low Sr concentration to that of InAs suggests that MgSrSe alloys can be experimentally grown on indium arsenide.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Structural and elastic properties of strained Mg<sub>1_x</sub>Sr<sub>x</sub>Se revealed</title><author><name sortKey="Adetunji, B I" uniqKey="Adetunji B">B. I. Adetunji</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, University of Agriculture</s1><s2>PMB 2240 Abeokuta</s2><s3>NGA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Nigeria</country><wicri:noRegion>PMB 2240 Abeokuta</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Abdus Salam International Centre for Theoretical Physics</s1><s2>Strada Costiera 11, 1-34014</s2><s3>ITA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>Abdus Salam International Centre for Theoretical Physics</wicri:noRegion></affiliation></author><author><name sortKey="Adebayo, G A" uniqKey="Adebayo G">G. A. Adebayo</name><affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Physics, University of Agriculture</s1><s2>PMB 2240 Abeokuta</s2><s3>NGA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Nigeria</country><wicri:noRegion>PMB 2240 Abeokuta</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Abdus Salam International Centre for Theoretical Physics</s1><s2>Strada Costiera 11, 1-34014</s2><s3>ITA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>Abdus Salam International Centre for Theoretical Physics</wicri:noRegion></affiliation></author><author><name sortKey="De Gironcoli, S" uniqKey="De Gironcoli S">S. De Gironcoli</name><affiliation wicri:level="1"><inist:fA14 i1="03"><s1>International School for Advanced Studies, SISSA, CNR-IOM, via Bonomea, 265</s1><s2>1-34136 Trieste</s2><s3>ITA</s3><sZ>3 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>1-34136 Trieste</wicri:noRegion></affiliation><affiliation wicri:level="1"><inist:fA14 i1="04"><s1>DEMOCRITOS Simulation Centre, CNR-IOM, via Bonomea, 265</s1><s2>1-34136 Trieste</s2><s3>ITA</s3><sZ>3 aut.</sZ></inist:fA14><country>Italie</country><wicri:noRegion>1-34136 Trieste</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">14-0053587</idno><date when="2014">2014</date><idno type="stanalyst">PASCAL 14-0053587 INIST</idno><idno type="RBID">Pascal:14-0053587</idno><idno type="wicri:Area/Main/Corpus">000146</idno><idno type="wicri:Area/Main/Repository">000040</idno></publicationStmt><seriesStmt><idno type="ISSN">0038-1098</idno><title level="j" type="abbreviated">Solid state commun.</title><title level="j" type="main">Solid state communications</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Band bowing</term><term>Band structure</term><term>Chemical composition</term><term>Density functional method</term><term>Elastic constants</term><term>Electronic structure</term><term>Generalized gradient approximation</term><term>Lattice parameters</term><term>Magnesium Strontium Selenides Mixed</term><term>Vegard law</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Composition chimique</term><term>Méthode fonctionnelle densité</term><term>Approximation gradient généralisé</term><term>Structure électronique</term><term>Structure bande</term><term>Loi Vegard</term><term>Constante élasticité</term><term>Magnésium Strontium Séléniure Mixte</term><term>Paramètre cristallin</term><term>Gauchissement de bande</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">For the first time, detailed first principle calculations within the generalized gradient approximation (GGA) are performed to study electronic structure and elastic properties of Mg<sub>1_x</sub>Sr<sub>x</sub>Se ternary alloys at various concentrations of Sr atoms. Band gap energies are predicted for the ternary alloys with x=0.47 concentration to have a minimum energy gap of 2.07 eV. From our calculations the alloy closely follows Vegard's law with a small bowing parameter of -0.0103 Å. Calculated elastic constants are given along with other elastic properties for the ternary alloys. Among the examined structures, Sr-rich alloys display a large Poisson's ratio indicating a stretch densifying property. The resemblance of the calculated lattice parameter at low Sr concentration to that of InAs suggests that MgSrSe alloys can be experimentally grown on indium arsenide.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0038-1098</s0></fA01><fA02 i1="01"><s0>SSCOA4</s0></fA02><fA03 i2="1"><s0>Solid state commun.</s0></fA03><fA05><s2>178</s2></fA05><fA08 i1="01" i2="1" l="ENG"><s1>Structural and elastic properties of strained Mg<sub>1_x</sub>Sr<sub>x</sub>Se revealed</s1></fA08><fA11 i1="01" i2="1"><s1>ADETUNJI (B. I.)</s1></fA11><fA11 i1="02" i2="1"><s1>ADEBAYO (G. A.)</s1></fA11><fA11 i1="03" i2="1"><s1>DE GIRONCOLI (S.)</s1></fA11><fA14 i1="01"><s1>Department of Physics, University of Agriculture</s1><s2>PMB 2240 Abeokuta</s2><s3>NGA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA14 i1="02"><s1>Abdus Salam International Centre for Theoretical Physics</s1><s2>Strada Costiera 11, 1-34014</s2><s3>ITA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>International School for Advanced Studies, SISSA, CNR-IOM, via Bonomea, 265</s1><s2>1-34136 Trieste</s2><s3>ITA</s3><sZ>3 aut.</sZ></fA14><fA14 i1="04"><s1>DEMOCRITOS Simulation Centre, CNR-IOM, via Bonomea, 265</s1><s2>1-34136 Trieste</s2><s3>ITA</s3><sZ>3 aut.</sZ></fA14><fA20><s1>46-49</s1></fA20><fA21><s1>2014</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>10917</s2><s5>354000501688980100</s5></fA43><fA44><s0>0000</s0><s1>© 2014 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>39 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>14-0053587</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Solid state communications</s0></fA64><fA66 i1="01"><s0>GBR</s0></fA66><fC01 i1="01" l="ENG"><s0>For the first time, detailed first principle calculations within the generalized gradient approximation (GGA) are performed to study electronic structure and elastic properties of Mg<sub>1_x</sub>Sr<sub>x</sub>Se ternary alloys at various concentrations of Sr atoms. Band gap energies are predicted for the ternary alloys with x=0.47 concentration to have a minimum energy gap of 2.07 eV. From our calculations the alloy closely follows Vegard's law with a small bowing parameter of -0.0103 Å. Calculated elastic constants are given along with other elastic properties for the ternary alloys. Among the examined structures, Sr-rich alloys display a large Poisson's ratio indicating a stretch densifying property. The resemblance of the calculated lattice parameter at low Sr concentration to that of InAs suggests that MgSrSe alloys can be experimentally grown on indium arsenide.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60B20D</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Composition chimique</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Chemical composition</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>04</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Density functional method</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Approximation gradient généralisé</s0><s5>05</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Generalized gradient approximation</s0><s5>05</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Structure électronique</s0><s5>06</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Electronic structure</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Structure bande</s0><s5>08</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Band structure</s0><s5>08</s5></fC03><fC03 i1="06" i2="3" l="FRE"><s0>Loi Vegard</s0><s5>09</s5></fC03><fC03 i1="06" i2="3" l="ENG"><s0>Vegard law</s0><s5>09</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Constante élasticité</s0><s5>10</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Elastic constants</s0><s5>10</s5></fC03><fC03 i1="08" i2="X" l="FRE"><s0>Magnésium Strontium Séléniure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="08" i2="X" l="ENG"><s0>Magnesium Strontium Selenides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="08" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Paramètre cristallin</s0><s5>12</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Lattice parameters</s0><s5>12</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Gauchissement de bande</s0><s4>CD</s4><s5>96</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Band bowing</s0><s4>CD</s4><s5>96</s5></fC03><fN21><s1>069</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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