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Structural and vibrational stability of M and Z phases of silicon and germanium from first principles
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10.1063/1.4804668
/content/aip/journal/jap/113/19/10.1063/1.4804668
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4804668

Figures

Image of FIG. 1.
FIG. 1.

Total energy curves for silicon and germanium in the diamond, , , and phases. The symbols correspond to the calculated data, and the lines are fits to the BM equation of state.

Image of FIG. 2.
FIG. 2.

Phonon dispersion relations for silicon and germanium at the and phases.

Image of FIG. 3.
FIG. 3.

Enthalpy pressure curves for different phases of silicon and germanium. Black lines, red [gray] squares, green [medium gray] triangles, and yellow [light gray] triangles correspond to diamond, , and phases, respectively.

Image of FIG. 4.
FIG. 4.

Energy band structure along high-symmetry lines of the Brillouin zone for silicon and germanium in the and phases. Red lines correspond to DFT, while solid lines correspond to the calculation.

Image of FIG. 5.
FIG. 5.

Frequency dependence of the imaginary part of the dielectric function for silicon and germanium in the diamond (black line), (green [medium gray] line and square symbols), and (red [gray] line and circle symbols) phases.

Tables

Generic image for table
Table I.

Cell parameters and bulk modulus for silicon and germanium in the diamond, and phases.

Generic image for table
Table II.

Elastic constants for silicon and germanium in the diamond, and phases.

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/content/aip/journal/jap/113/19/10.1063/1.4804668
2013-05-15
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural and vibrational stability of M and Z phases of silicon and germanium from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/19/10.1063/1.4804668
10.1063/1.4804668
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