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Ab initio calculations of the phonon frequencies and related properties of crystalline Ne under pressure
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10.1063/1.3253406
/content/aip/journal/ltp/35/10/10.1063/1.3253406
http://aip.metastore.ingenta.com/content/aip/journal/ltp/35/10/10.1063/1.3253406

Figures

Image of FIG. 1.
FIG. 1.

Phonon frequencies in symmetric directions of the wave vector for Ne at zero pressure (, ). Calculations: in the M1(○), M3a (▽), and M5 (●) models with the Lennard-Jones Potential17 (+) and with the extended Lennard-Jones17 (∗). Experiment: Ref. 34 (★), 35 (△), and 36 (▲).

Image of FIG. 2.
FIG. 2.

Equation of state for crystalline Ne. Calculations at : in the M3 (◼) and M5 (●) models taking account of the three-particle interaction16 (dashed line). Experiment: Ref. 39 (★).

Image of FIG. 3.
FIG. 3.

Temperature dependence of the specific heat of neon: at zero pressure (a) and for different degrees of compression from to 0.7 (b). Calculations: in the M3 model (◼). Experiment: Ref. 40 (◇), Ref. 41 (◆). The arrow marks the melting temperature at . All other notations are the same as in Fig. 1.

Image of FIG. 4.
FIG. 4.

Temperature dependence for Ne: at different pressures (a), at zero pressure (b). Calculations: in the M1 (symbols—10 points in the Chadi-Cohen scheme, line—408 points) (○), M3a (◼), M5 (●) models. Experiment: Ref. 41 (◆).

Image of FIG. 5.
FIG. 5.

Debye temperature versus volume. Calculation: in the M3 (◼) and M5 (●)models. Experiment: Ref. 39 (★). Dashed line—our extrapolation to for .39

Image of FIG. 6.
FIG. 6.

Temperature dependence of mean-square displacement Ne for different degrees of compression. The notations are the same as in Fig. 3.

Tables

Generic image for table
Table I.

Phonon frequencies in the M3 and M3a models for different degrees of compression for neon at the points and

Generic image for table
Table II.

Characteristics of the zero-point and thermal vibrations of Ne and Ar at

Generic image for table
Table III.

Temperature dependence at and relative error

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/content/aip/journal/ltp/35/10/10.1063/1.3253406
2009-12-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations of the phonon frequencies and related properties of crystalline Ne under pressure
http://aip.metastore.ingenta.com/content/aip/journal/ltp/35/10/10.1063/1.3253406
10.1063/1.3253406
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