Abstract
The plutonium belongs to the actinides where it occupies a crucial place. In the actinide series the competition between the itinerant and local character of the f-electrons is responsible of its unique properties. The series can be divided into two sub-series: the light ({sub 90}Th-{sub 94}Pu) and the heavy ({sub 95}Am and beyond) actinides with very different characteristics. The volume behavior of the light actinides is very similar to the one found for the transitions metals with a parabolic decrease of the volume as a function of atomic number. This trend can be explained by the itinerant character of the 5 f electrons which participate to the chemical bonding, and thus the light actinides are considered to form a 5 f transition series. The density functional theory in the local-density approximation (LDA) gives a good description of the ground state of the light actinides in agreement with experiment and a simple Friedel model can explain the parabolic decrease of the volumes. As for heavy actinides, the pattern is reversed: 5 f electrons are localized. This picture places plutonium as the link between the two series, at the transition from delocalized to localized states. The density functional theory within the local
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Citation Formats
Bouchet, J.
Delta phase plutonium and its alloys with III B elements: a microscopic study; Etude du plutonium en phase {delta} et de ses alliages avec les elements de la colonne IIIB.
France: N. p.,
2001.
Web.
Bouchet, J.
Delta phase plutonium and its alloys with III B elements: a microscopic study; Etude du plutonium en phase {delta} et de ses alliages avec les elements de la colonne IIIB.
France.
Bouchet, J.
2001.
"Delta phase plutonium and its alloys with III B elements: a microscopic study; Etude du plutonium en phase {delta} et de ses alliages avec les elements de la colonne IIIB."
France.
@misc{etde_20232680,
title = {Delta phase plutonium and its alloys with III B elements: a microscopic study; Etude du plutonium en phase {delta} et de ses alliages avec les elements de la colonne IIIB}
author = {Bouchet, J}
abstractNote = {The plutonium belongs to the actinides where it occupies a crucial place. In the actinide series the competition between the itinerant and local character of the f-electrons is responsible of its unique properties. The series can be divided into two sub-series: the light ({sub 90}Th-{sub 94}Pu) and the heavy ({sub 95}Am and beyond) actinides with very different characteristics. The volume behavior of the light actinides is very similar to the one found for the transitions metals with a parabolic decrease of the volume as a function of atomic number. This trend can be explained by the itinerant character of the 5 f electrons which participate to the chemical bonding, and thus the light actinides are considered to form a 5 f transition series. The density functional theory in the local-density approximation (LDA) gives a good description of the ground state of the light actinides in agreement with experiment and a simple Friedel model can explain the parabolic decrease of the volumes. As for heavy actinides, the pattern is reversed: 5 f electrons are localized. This picture places plutonium as the link between the two series, at the transition from delocalized to localized states. The density functional theory within the local density approximation is a very crude approximation for these systems where the on-site interaction between f electrons is strong enough to overcome the kinetic energy. Equilibrium properties for the {delta}-phase of Pu have been calculated. Taking into account strong electron correlations in the 5 f shell, we show how the equilibrium volume and the bulk modulus are improved in comparison to previous results using the local density approximation (LDA) or the generalized gradient approximation (GGA). In addition, an augmentation of the orbital moment is observed due to the respect of Hund's rules, reducing the total magnetic moment. The stability of the {delta}-phase is explored and for the first time a positive value for the tetragonal shear constant is found. The results for plutonium and IIIB elements alloys are also promising. In addition, to study the properties of low energy, the Gutzwiller approximation is used as a basis for the construction of a 'first principles' calculation scheme for investigating the electronic structure of strongly correlated systems. (author)}
place = {France}
year = {2001}
month = {Jul}
}
title = {Delta phase plutonium and its alloys with III B elements: a microscopic study; Etude du plutonium en phase {delta} et de ses alliages avec les elements de la colonne IIIB}
author = {Bouchet, J}
abstractNote = {The plutonium belongs to the actinides where it occupies a crucial place. In the actinide series the competition between the itinerant and local character of the f-electrons is responsible of its unique properties. The series can be divided into two sub-series: the light ({sub 90}Th-{sub 94}Pu) and the heavy ({sub 95}Am and beyond) actinides with very different characteristics. The volume behavior of the light actinides is very similar to the one found for the transitions metals with a parabolic decrease of the volume as a function of atomic number. This trend can be explained by the itinerant character of the 5 f electrons which participate to the chemical bonding, and thus the light actinides are considered to form a 5 f transition series. The density functional theory in the local-density approximation (LDA) gives a good description of the ground state of the light actinides in agreement with experiment and a simple Friedel model can explain the parabolic decrease of the volumes. As for heavy actinides, the pattern is reversed: 5 f electrons are localized. This picture places plutonium as the link between the two series, at the transition from delocalized to localized states. The density functional theory within the local density approximation is a very crude approximation for these systems where the on-site interaction between f electrons is strong enough to overcome the kinetic energy. Equilibrium properties for the {delta}-phase of Pu have been calculated. Taking into account strong electron correlations in the 5 f shell, we show how the equilibrium volume and the bulk modulus are improved in comparison to previous results using the local density approximation (LDA) or the generalized gradient approximation (GGA). In addition, an augmentation of the orbital moment is observed due to the respect of Hund's rules, reducing the total magnetic moment. The stability of the {delta}-phase is explored and for the first time a positive value for the tetragonal shear constant is found. The results for plutonium and IIIB elements alloys are also promising. In addition, to study the properties of low energy, the Gutzwiller approximation is used as a basis for the construction of a 'first principles' calculation scheme for investigating the electronic structure of strongly correlated systems. (author)}
place = {France}
year = {2001}
month = {Jul}
}