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Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
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10.1063/1.3020304
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Affiliations:
a) Electronic mail: luisen@liq1.fam.cie.uva.es.
J. Chem. Phys. 129, 194506 (2008)
/content/aip/journal/jcp/129/19/10.1063/1.3020304
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3020304
View: Figures

Figures

FIG. 1.

Pair distribution function of at 573 and (displaced ). The full lines are the present AIMD results. Triangles correspond to experimental XR data at 523 and (Ref. 16) and circles to NS data at 573 and (Ref. 19).

FIG. 2.

“Bonded-atom” structure factors, of at . The numbers denote the value of in Å. Vertical lines are drawn at the values corresponding to main peak and the hump of . Triangles: experimental XR data at (Ref. 16). Circles: experimental NS data at (Ref. 19).

FIG. 3.

The same as previous figure but for . Experimental data are at .

FIG. 4.

Most local bond-angle distribution function, , and the same function calculated for the first four neighbors, (displaced ), and for the first nine neighbors, (displaced ) at . Solid line: all atoms are considered. Circles: only atoms with a neighbor closer than are considered as central atom in the triplet. Vertical lines denote the bond angles in the solid and phases. The dashed line and the triangles denote and its restriction, respectively, for (displaced ).

FIG. 5.

Normalized velocity autocorrelation function of at (full line) and (dashed line). The inset represents its respective power spectrum .

FIG. 6.

Normalized memory functions (full line) along with its two components, (dashed line) and (dotted line) for the velocity autocorrelation functions of at 573 and .

FIG. 7.

(a) Normalized HWHM of , relative to its value at the hydrodynamic limit, for at (continuous line), at (dot-dashed line) and at (dashed line). The dotted line gives the free-particle limit for . The open circles are the predictions of the mode-coupling theory for . (b) Same as above, but for the normalized peak value , relative to its value at the hydrodynamic limit.

FIG. 8.

Intermediate scattering function, , for several -values. Dotted lines: present AIMD results for at . Full and dashed lines: fitting of the AIMD results to the analytical expression given in Eq. (10) for and , respectively. Open circles: calculations by Hosokawa et al. (Ref. 21) from their experimental ’s at and for , 1.91, 2.21, and .

FIG. 9.

Dynamic structure factor, , at several values, for at . Full circles: experimental IXR data at (Refs. 21 and 22). Full and dashed lines: AIMD results for , 0.60, 0.78, and , after and before convolution with the experimental resolution function, respectively.

FIG. 10.

Same as in Fig. 9, but for other values.

FIG. 11.

Dynamic structure factor, , at several values, for at . Full circles: experimental IXR data (Refs. 21 and 22). Full and dashed lines: AIMD results for , 0.59, 1.77, and , after and before convolution with the experimental resolution function, respectively.

FIG. 12.

-dependent sound velocity , in at . Full circles: Experimental data for at (Refs. 21 and 22). Crosses: AIMD results obtained from the inelastic peaks in the . Open diamonds: AIMD results from the maxima in the spectra of the longitudinal current, . The arrow stands at the experimental adiabatic sound velocity.

FIG. 13.

HWHM of the dynamic structure factor for . Full circles with error bars: Experimental data at (Refs. 21 and 22). Triangles: present AIMD results for .

FIG. 14.

Total electronic density of states for . Full line: present results with eight points. Dashed line: results by Jank and Hafner (Ref. 24). Dotted line: free electron EDOS.

FIG. 15.

Frequency dependent optical conductivity of liquid Sn as derived from the Kubo–Greenwood formula. Full and dashed lines: present results with eight points for and , respectively.

FIG. 16.

Valence electron densities. First line solid structures (left: , right: ). Second line: selected liquid configurations at . Third line: selected liquid configurations at . The contour lines surrounding the white areas correspond to , and the other contour values increase in steps of 0.004. Black circles show the atomic positions.

/content/aip/journal/jcp/129/19/10.1063/1.3020304
2008-11-18
2014-04-17

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