Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr from<i>ab initio</i>potentials

Moyano, Gloria E.; Schwerdtfeger, Peter; Rościszewski, Krzysztof

doi:10.1103/physrevb.75.024101

Cited by 23 publications

(15 citation statements)

References 34 publications

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“…In crystalline argon, the LA and TA phonon frequencies at the zone boundary are 1.6 and 2.1 THz. 22 In disordered materials such as liquids, spatial damping localizes the "phonons" near the pseudoBrillouin zone ͑PBZ͒ where the phonon wavelength becomes equal to the interatomic spacing. As a result, Brillouin scattering cannot resolve phonons near the PBZ.…”

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confidence: 99%

Universal nonexponential relaxation: Complex dynamics in simple liquids

Turton

Wynne

2009

The Journal of Chemical Physics

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confidence: 99%

Universal nonexponential relaxation: Complex dynamics in simple liquids

Turton

Wynne

2009

The Journal of Chemical Physics

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“…In general, our calculations are in good agreement with the experi ment. The results of calculations carried out in [38] show a worse agreement with the experiment, particu larly in the case of neon.…”

Section: Calculation Of the Phonon Frequencies With The Inclusion Of mentioning

confidence: 80%

“…In the relatively recent paper [38], the authors pre sented calculations of the phonon spectrum at zero pressure for Ne, Ar, and Kr, in which they used the so called extended Lennard Jones potentials obtained in [6].…”

Section: Calculation Of the Phonon Frequencies With The Inclusion Of mentioning

confidence: 99%

“…Figures 2a-2d show the phonon frequencies for Ne, Ar, Kr, and Xe [39][40][41][42][43][44], which we calculated according to formulas (34)-(36) with the parameters taken from the table for p = 0. For Ne, Ar, and Kr, we presented the results of calculations performed in [38] using the extended Lennard Jones potential. For comparison, Fig.…”

Section: Calculation Of the Phonon Frequencies With The Inclusion Of mentioning

confidence: 99%

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Ab initio theory of many-body interaction and phonon frequencies of rare-gas crystals under pressure in the model of deformable atoms

et al. 2015

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Ab initio calculations of phonon frequencies of compressed rare gas crystals have been performed taking into account the many body interaction in the model of deformable atoms. In the short range repul sive potential, along with the previously considered three body interaction associated with the overlap of the electron shells of atoms, the three body forces generated by the mutual deformation of the electron shells of the nearest neighbor atoms have been investigated in the dipole approximation. The relevant forces make no contribution to the elastic moduli but affect the equation for lattice vibrations. At high compressions, the soft ening of the longitudinal mode at the points L and X is observed for all the rare gas crystals, whereas the trans verse mode T 1 is softened in the direction Σ and at the point L for solid xenon. This effect is enhanced by the three body forces. There is a good agreement between the theoretical phonon frequencies and the experi mental values at zero pressure.

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“…For solid neon, however, the classical Einstein model and classical summation over harmonic frequencies (Equation (1)) perform reasonably well [27,28] although there are large anharmonic effects which need to be accounted for.…”

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The zero-point energy in the molecular hydrogen crystal

Rościszewski

Paulus

2010

Molecular Physics

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We propose a modified Einstein approximation to describe zero-point energy vibrations in a quantum crystal. Our aim was to develop a computationally cheap tool suitable for lattice structure optimisation. As in the classical Einstein model the representative atom vibrates in an effective potential due to the surrounding atoms of the crystal; the atoms however are not strictly placed at the positions corresponding to the crystal potential energy minima but their positions are described by the quantum mechanical density distributions. The effective potential computed that way is suitable for the application in solid para-hydrogen in contrast to the normal (unmodified) Einstein approximation. We compute the cohesive energy of the para-hydrogen crystal and perform lattice structure optimisation. The hexagonal closed packed is more stable than the fcc closed packed lattice and the lattice constants obtained are in very good agreement with the experimental values.

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Lattice dynamics for fcc rare gas solids Ne, Ar, and Kr fromab initiopotentials

Cited by 23 publications

References 34 publications

Universal nonexponential relaxation: Complex dynamics in simple liquids

Universal nonexponential relaxation: Complex dynamics in simple liquids

Ab initio theory of many-body interaction and phonon frequencies of rare-gas crystals under pressure in the model of deformable atoms

The zero-point energy in the molecular hydrogen crystal

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