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Ultrastiffness and metallicity of rhenium nitrides
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10.1063/1.3556450
/content/aip/journal/jap/109/5/10.1063/1.3556450
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/5/10.1063/1.3556450

Figures

Image of FIG. 1.
FIG. 1.

(Color online) (a) Calculated volume compressions (V/V 0) as a function of pressure for Re, Re3N, Re2N, cBN, and diamond. (b) Calculated axis compression (a/a 0, c/c 0) as a function of pressure for Re, Re3N, and Re2N.

Image of FIG. 2.
FIG. 2.

Band structure of Re3N from the GGA calculation (a) excluding SOC and (b) including SOC. The horizontal dashed line at zero is the Fermi energy level.

Image of FIG. 3.
FIG. 3.

(Color online) Total and projected density of states of Re3N from the GGA calculation excluding SOC. The vertical dashed line at zero is the Fermi energy level.

Image of FIG. 4.
FIG. 4.

Band structure of Re2N from the GGA calculation (a) excluding SOC and (b) including SOC. The horizontal dashed line at zero is the Fermi energy level.

Image of FIG. 5.
FIG. 5.

(Color online) Total and projected density of states of Re2N from the GGA calculation excluding SOC. The vertical dashed line at zero is the Fermi energy level.

Image of FIG. 6.
FIG. 6.

(Color online) Contour plots of the charge density for (a) Re3N and (b) Re2N on the (1–10) plane. The zigzag chains along the c axis in (a) and (b) show the strong directionality of the network of strong interconnected Re-N, Re-Re bonds.

Tables

Generic image for table
Table I.

Calculated and experimental lattice constant a 0 (Å) and c 0 (Å), equilibrium volume V 03), bulk modulus B 0 (GPa), and its pressure derivative of Re, Re3N, and Re2N. The calculated values are presented for the cases with or without SOC, respectively. Diamond and cBN are also calculated for comparison.

Generic image for table
Table II.

Calculated elastic constants Cij (GPa), bulk modulus B (GPa), shear modulus G (GPa), Young’s modulus E (GPa), and Poisson’s ratio υ of Re, Re3N, and Re2N are presented for the cases with or without SOC, respectively. Diamond and cBN are also calculated for comparison.

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/content/aip/journal/jap/109/5/10.1063/1.3556450
2011-03-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ultrastiffness and metallicity of rhenium nitrides
http://aip.metastore.ingenta.com/content/aip/journal/jap/109/5/10.1063/1.3556450
10.1063/1.3556450
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