On the Constitution of Metallic Sodium

Wigner, E. P.; Seitz, Frederick

doi:10.1103/physrev.43.804

Cited by 1,198 publications

(380 citation statements)

References 15 publications

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“…The core potential used for lithium was that due to Seitz [30] and that used for sodium was the one given by Wigner and Seitz [31]. The agreement with the experimental data on the two more complicated metals is very good.…”

Section: (Iia) (Lib)supporting

confidence: 61%

Thermodynamic properties of compressed solid hydrogen

Neece

Rogers

Hoover

1971

Journal of Computational Physics

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The high-pressure thermodynamic properties of molecular and metallic hydrogen are calculated from the fundamental viewpoint of statistical mechanics. In the molecular solid phase the interaction between hydrogen molecules is taken to be an angle-dependent de Boer repulsion, fitted to the theoretical results of Hirschfelder, Magnasco, Mason, McWeeny, and Musso, with spherical attractions as calculated by Margenau. Thermo dynamic properties for the denser metallic phase are obtained from an improved self consistent version of the Wigner-Huntington calculation, in which the correlations due to electronic repulsions are more closely approximated and in which the Kohn-Sharn local exchange is used. By comparing the Gibbs free energies of the molecular solid and the metal, we predict a phase transition linking the two at 840 kbars, well within the reach of several experiments now being designed.

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Section: (Iia) (Lib)supporting

confidence: 61%

Thermodynamic properties of compressed solid hydrogen

Neece

Rogers

Hoover

1971

Journal of Computational Physics

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“…Domain averaged Fermi holes, introduced some time ago [25][26][27] as a generalization of the original concept by Wigner and Seitz, 28 have proved to represent a new and efficient tool for the interpretation of the nature of chemical bond, and numerous recent applications of this new methodology has clearly shown its usefulness for the elucidation of the picture of bonding, especially in molecules with nontrivial bonding pattern. [29][30][31][32][33][34] The domain-averaged Fermi holes can most straightforwardly be introduced by eq.…”

Section: Theoreticalmentioning

confidence: 99%

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

Ponec

Chaves

2006

J Comput Chem

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This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H 2 O or N 2 , in which the ''unphysical'' population of ELF domains makes the parallel between these domains and chemical bond questionable. On the basis of the results of the Fermi-hole analysis, we propose that the above problems could be due to the fact that in some cases the boundaries of the ELF domains need not be determined precisely enough.

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“…Exchange and correlation were treated by the local density approximation (LDA) and the local spin-density approximation (LSDA) (31). In the ASA method, space was filled with overlapping Wigner−Seitz (WS) spheres (32), and a combined correction is used to take into account the overlapping part. Empty spheres are necessary for this structure type, and the overlap of WS spheres is limited to no larger than 16%.…”

Section: Introductionmentioning

confidence: 99%

New material for probing spin-orbit coupling in iridates

Phelan¹,

Krizan²,

Xie³

et al. 2015

Phys. Rev. B

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We report the structure and magnetic properties of a new iridate compound, other transition elements, minimizing band effects, and the doping is on the framework sites, not the Ir sites, minimizing the effects of disorder. Measurements of the temperature dependent magnetic susceptibility are employed to determine the evolution of the Ir magnetic moment on progressing from 5d 5 Ir 4+ to 5d 4 Ir 5+ , and are clearly best described by a transition from a J=1/2 to a J=0 Ir magnetic state; that is, the evolution of the magnetic susceptibility shows the dominance of spin-orbit coupling in determining the magnetic properties of a material with highly isolated IrO 6 octahedra.2

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On the Constitution of Metallic Sodium

Abstract: Previous developments in the theory of metals may be divided clearly into two parts: that based principally upon the hypothesis of free electrons and dealing with conductiv-

Cited by 1,198 publications

References 15 publications

Thermodynamic properties of compressed solid hydrogen

Thermodynamic properties of compressed solid hydrogen

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

New material for probing spin-orbit coupling in iridates

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