Structural stability of Pu(1-x)Mx (M=Al, Ga, and In) compounds
Identifieur interne : 00C061 ( Main/Repository ); précédent : 00C060; suivant : 00C062Structural stability of Pu(1-x)Mx (M=Al, Ga, and In) compounds
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Abstract
We present results on the structural stability of Pu(1-x)Mx (M=Al,Ga,In) compounds in the framework of density functional theory within the local density approximation and generalized gradient approximation (GGA). An all-electron linear augmented plane wave method, which includes an additional p1/2 local orbital in spin orbit coupling, is used in order to determine the formation energy of these compounds. Using the GGA and spin polarized calculations, the calculated structural hierarchy is in agreement with the trends observed in the experimental phases diagrams. The stability of the Pu-M compounds can be related to a strong pdf hybridization.
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Pasturel</name><affiliation wicri:level="3"><inist:fA14 i1="02"><s1>Laboratoire de Physique Numerique, CNRS, 25 avenue des Martyrs, BP 106 F-39042 Grenoble, France</s1><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">France</country><wicri:regionArea>Laboratoire de Physique Numerique, CNRS, 25 avenue des Martyrs, BP 106 F-39042 Grenoble</wicri:regionArea><placeName><region type="region" nuts="2">Franche-Comté</region><settlement type="city">Grenoble</settlement></placeName></affiliation></author><author><name sortKey="Siberchicot, B" uniqKey="Siberchicot B">B. Siberchicot</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Department de Physique Theorique et Appliquee, BP12, 91680 Bruyeres-le-Chatel, France</s1><sZ>1 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country xml:lang="fr">France</country><wicri:regionArea>Department de Physique Theorique et Appliquee, BP12, 91680 Bruyeres-le-Chatel</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Bruyeres-le-Chatel</settlement></placeName></affiliation></author></titleStmt><publicationStmt><idno type="inist">03-0371728</idno><date when="2003-08-15">2003-08-15</date><idno type="stanalyst">PASCAL 03-0371728 AIP</idno><idno type="RBID">Pascal:03-0371728</idno><idno type="wicri:Area/Main/Corpus">00CB47</idno><idno type="wicri:Area/Main/Repository">00C061</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>Aluminium alloys</term><term>Crystal structure</term><term>Density functional method</term><term>Electron spin polarization</term><term>Ferromagnetic materials</term><term>Gallium alloys</term><term>Gradient methods</term><term>Indium alloys</term><term>Plutonium alloys</term><term>Spin-orbit interactions</term><term>Theoretical study</term><term>Total energy</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>7115A</term><term>7470A</term><term>Etude théorique</term><term>Plutonium alliage</term><term>Aluminium alliage</term><term>Gallium alliage</term><term>Indium alliage</term><term>Structure cristalline</term><term>Méthode fonctionnelle densité</term><term>Méthode gradient</term><term>Calcul APW</term><term>Interaction spin orbite</term><term>Polarisation spin électronique</term><term>Matériau ferromagnétique</term><term>Energie totale</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We present results on the structural stability of Pu<sub>(1-x)</sub>M<sub>x</sub> (M=Al,Ga,In) compounds in the framework of density functional theory within the local density approximation and generalized gradient approximation (GGA). An all-electron linear augmented plane wave method, which includes an additional p<sub>1/2</sub> local orbital in spin orbit coupling, is used in order to determine the formation energy of these compounds. Using the GGA and spin polarized calculations, the calculated structural hierarchy is in agreement with the trends observed in the experimental phases diagrams. The stability of the Pu-M compounds can be related to a strong pdf hybridization.</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>68</s2></fA05><fA06><s2>7</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Structural stability of Pu<sub>(1-x)</sub>M<sub>x</sub> (M=Al, Ga, and In) compounds</s1></fA08><fA11 i1="01" i2="1"><s1>ROBERT (G.)</s1></fA11><fA11 i1="02" i2="1"><s1>PASTUREL (A.)</s1></fA11><fA11 i1="03" i2="1"><s1>SIBERCHICOT (B.)</s1></fA11><fA14 i1="01"><s1>Department de Physique Theorique et Appliquee, BP12, 91680 Bruyeres-le-Chatel, France</s1><sZ>1 aut.</sZ><sZ>3 aut.</sZ></fA14><fA14 i1="02"><s1>Laboratoire de Physique Numerique, CNRS, 25 avenue des Martyrs, BP 106 F-39042 Grenoble, France</s1><sZ>2 aut.</sZ></fA14><fA20><s2>075109-075109-6</s2></fA20><fA21><s1>2003-08-15</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. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>03-0371728</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Physical review. B, Condensed matter and materials physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>We present results on the structural stability of Pu<sub>(1-x)</sub>M<sub>x</sub> (M=Al,Ga,In) compounds in the framework of density functional theory within the local density approximation and generalized gradient approximation (GGA). An all-electron linear augmented plane wave method, which includes an additional p<sub>1/2</sub> local orbital in spin orbit coupling, is used in order to determine the formation energy of these compounds. Using the GGA and spin polarized calculations, the calculated structural hierarchy is in agreement with the trends observed in the experimental phases diagrams. 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