Augmented plane wave calculation of the zero-temperature isotherm of solid xenon

Worth, J. P.; Trickey, S. B.

doi:10.1103/physrevb.19.3310

Cited by 18 publications

(4 citation statements)

References 4 publications

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“…The aforementioned dilemma confronting local-density theory is ovbious from that table. The calculated cohesive energies, lattice constants, and pressure-volume relations (not shown in Table 2; see [26]) are in fair to good relation t o experiment. Even a t their worst, the cohesive energies have the correct sign, something not to be expected in Hartree-Fock band theory [27].…”

Section: Crystalline Considerationsmentioning

confidence: 71%

Adequacy of Local‐Exchange Excitation Hamiltonias in Insulators

Trickey

Ray

Worth

1981

Physica Status Solidi (b)

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The local-density (Xu) calculation of insulator band gaps is re-examined. Both new and extant data show the calculated gaps to be systematically small by substantial percentages (35 to 50%) while cohesive energies, valence band widths, and PV curves are in satisfactory agreement with experiment. The Slater transition state cannot be invoked directly to resolve the dilemma and its periodic generalization is unsuccessful. The simple periodic excitation calculation of AESCF can be interpreted usefully in terms of the first exciton absorption, a fact we illustrate in f.c.c. Ar. It is argued that the numerical results indicate strongly that Xa calculations of metal-insulator transition pressures yield lower bounds to that pressure.Die Lokaldichte-(Xa)-Berechnung von Isolatorbandgaps wird erneut uberpriift. Sowohl neue als schon vorhandene Werte zeigen, da13 die berechneten Gaps systematisch urn einen wesentlichen Prozentsatz (35 bis 50%) zu klein sind, wiihrend Kohasionsenergien, Breiten dervalenzbiinder und PV-Kurven mit dem Experiment befriedigend iibereinstimmen. Der Slater-tfbergangszustand laBt sich nicht direkt zur Losung des Dilemmas einsetzen, und seine periodische Verallgemeinerung ist nicht erfolgreich. Die simple Berechnung der periodischen Anregung des AESCF lafit sich erfolgreich mit der ersten Absorption des Exzitons interpretieren; diese Tatsache wird an k.f.z.-Ar illustriert. Es wird angenommen, daB die numerischen Ergebnisse starke Hinweise dafur geben, daB die Xa-Berechnungen der Metall-Isolator-ubergangsdriicke untere Grenzwerte fur diesen Druck ergeben.

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Section: Crystalline Considerationsmentioning

confidence: 71%

Adequacy of Local‐Exchange Excitation Hamiltonias in Insulators

Trickey

Ray

Worth

1981

Physica Status Solidi (b)

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“…This shows a definite preference for the unmodified potential, though not an overwhelming one (the estimated experimental uncertainty is 1 per cent). In figure 9 we show results of two approximate electronic calculations, the augmented plane wave (APW) calculation of Worth and Trickey [18] which uses the X~ exchange potential, and the APW calculation of Ross and McMahan [19] which uses the Hedin-Lundqvist exchange-correlation potential. For comparison we show the results calculated with the modified AS potential and the AT interaction, which represents a compromise between the somewhat conflicting experimental data (with appropriate reservations as to the behaviour in the range 30 to 100kbar).…”

Section: Ja Barkermentioning

confidence: 99%

High pressure equation of state for solid xenon from interatomic potentials

Barker

1987

Molecular Physics

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The interatomic pair potential for xenon recently derived by Aziz and Slaman (AS) is used to calculate pressure as function of volume for solid xenon, and the results are compared with experimental data and with those calculated using the earlier potential of Barker, Klein and Bobetic (BKB). If the Axilrod-Teller (AT) interaction is included agreement with experiment is good up to 50kbar for either potential but there are deviations at higher pressures, larger for the earlier potential. A pair potential which gives better agreement with high pressure solid state data at the expense of worse agreement with gas viscosities is described, and the respective roles of many-body interactions and uncertainties in the pair potential in explaining the discrepancies with experimental solid-state pressures are discussed. Published electronic calculations are shown to give remarkably good agreement with the high-pressure experimental data.

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“…For many years, the cold compressed properties of Xenon have been the focus of theoretical and experimental studied. The zero temperature isotherm was calculated within X-α theory [2] and compares well with shock data upto 130 kbar. Reliable gas gun data by Nellis and coworkers provides Hugoniot points up to 1.3 MBar [7].…”

Section: Introductionmentioning

confidence: 98%

Density Functional Theory (Dft) Simulations of Shocked Liquid Xenon

Mattsson¹,

Magyar²

2009

AIP Conference Proceedings

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Xenon is not only a technologically important element used in laser technologies and jet propulsion, but it is also one of the most accessible materials in which to study the metal-insulator transition with increasing pressure. Because of its closed shell electronic configuration, Xenon is often assumed to be chemically inert, interacting almost entirely through the van der Waals interaction, and at liquid density, is typically modeled well using Leonard-Jones potentials. However, such modeling has a limited range of validity as Xenon is known to form compounds under normal conditions and likely exhibits considerably more chemistry at higher densities when hybridization of occupied orbitals becomes significant. We present DFT-MD simulations of shocked liquid Xenon with the goal of developing an improved equation of state. The calculated Hugoniot to 2 MPa compares well with available experimental shock data. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

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Augmented plane wave calculation of the zero-temperature isotherm of solid xenon

Cited by 18 publications

References 4 publications

Adequacy of Local‐Exchange Excitation Hamiltonias in Insulators

Adequacy of Local‐Exchange Excitation Hamiltonias in Insulators

High pressure equation of state for solid xenon from interatomic potentials

Density Functional Theory (Dft) Simulations of Shocked Liquid Xenon

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