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Structure and thermodynamic properties of BeO: Empirical corrections in the quasiharmonic approximation
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10.1063/1.4776679
/content/aip/journal/jap/113/3/10.1063/1.4776679
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/3/10.1063/1.4776679

Figures

Image of FIG. 1.
FIG. 1.

Enthalpy per atom of the B4, B3, and B1 phases as function of pressure with PBE (a) and PZ (b) functionals.

Image of FIG. 2.
FIG. 2.

Phonon dispersion curves of B4 BeO at 0 GPa and 0 K [(solid line) PBE and (dashed line) PZ]. The solid circles are inelastic x-ray scattering data (Ref. 20 ) measured at room temperature.

Image of FIG. 3.
FIG. 3.

The phonon dispersion curves of the B4 phase BeO along high-symmetry directions at different volumes [(solid line) PBE and (dashed line) PZ]. (a) V = 12.19 Å3 (PBE) and V = 11.67 Å3 (PZ), (b) V = 10.09 Å3 (PBE) and V = 9.67 Å3 (PZ), and (c) V = 8.36 Å3 (PBE) and V = 8 Å3 (PZ).

Image of FIG. 4.
FIG. 4.

The isothermal compressional curves at 300 K, compared with the experimental data 17 and other calculations. 18 The insets show a zoom in the high-pressure regions of the graph.

Image of FIG. 5.
FIG. 5.

Thermal expansion coefficient α V as a function of temperature at 0 GPa. The solid line is taken from the results of Wdowik. 19 The insets show a zoom in the high-temperature regions of the graph and the point of inflections.

Image of FIG. 6.
FIG. 6.

The volume thermal expansivity (a) and volume (b) as function of temperature at 0 GPa. The experimental dataare from Ref. 17 (solid circle) and Ref. 44 (open circle). The insets show a zoom in the high-temperature regions of the graph.

Image of FIG. 7.
FIG. 7.

Heat capacity C P as a function of temperature at 0 GPa, in comparison with the experimental data. 45,46

Image of FIG. 8.
FIG. 8.

The entropy S of B4 phase BeO at 0 GPa as a function of temperature.

Image of FIG. 9.
FIG. 9.

Variation of the Grüneisen parameter γ with temperature at 0 GPa.

Image of FIG. 10.
FIG. 10.

The adiabatic bulk modulus B S of B4 phase BeO at 0 GPa as a function of temperature.

Image of FIG. 11.
FIG. 11.

The difference between the corrected Gibbs free energy using the three EEC schemes and uncorrected G, and the additive terms contributing to it are shown. The points have been added to mark each of the curves corresponding to different terms: ΔF vib (squares), PΔV (circles), ΔE sta (triangles), and ΔG (diamonds).

Tables

Generic image for table
Table I.

The lattice parameters a and c (Å), axial ratio c/a, zero pressure bulk modulus B 0 (GPa), and its pressure derivative B′.

Generic image for table
Table II.

The transition pressure (GPa) of BeO with PBE and PZ functionals, compared with other theoretical results.

Generic image for table
Table III.

Our Raman frequencies (in cm−1) for B4 phase BeO, compared with the available experimental and theoretical data.

Generic image for table
Table IV.

Thermodynamic properties of B4 phase BeO at ambient conditions (298 K and 0 GPa), compared with the available experimental data.

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/content/aip/journal/jap/113/3/10.1063/1.4776679
2013-01-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and thermodynamic properties of BeO: Empirical corrections in the quasiharmonic approximation
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/3/10.1063/1.4776679
10.1063/1.4776679
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