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Elastic and electronic properties of and superhard : First-principles calculations
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10.1063/1.2780077
/content/aip/journal/apl/91/10/10.1063/1.2780077
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/10/10.1063/1.2780077

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Hexagonal structure of with space group . The large blue and small green spheres represent the Re and B atoms, respectively. The shortest B–B bond is also plotted in the left figure. The right figure shows the hexagonal structure with the enneahedra which share the edges.

Image of FIG. 2.
FIG. 2.

Band structure of hexagonal . The high symmetry points A, H, K, M, and L in the figure represent the points (0, 0, ), (, , ), (, , 0), (0, , 0), (0, , ), and (, , ), respectively.

Image of FIG. 3.
FIG. 3.

Total and partial DOS of : (a) the orthorhombic phase and (b) the hexagonal phase. The Fermi level is at zero.

Tables

Generic image for table
Table I.

Calculated cell volume ( in ), relative total energy ( in eV), bulk modulus ( in GPa), and its pressure derivative at zero pressure of . and are of per chemical f.u.

Generic image for table
Table II.

Calculated elastic constants (in GPa), bulk modulus (in GPa), shear modulus (in GPa), Young’s modulus ( in GPa), Poisson’s ratio (), and of and .

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/content/aip/journal/apl/91/10/10.1063/1.2780077
2007-09-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Elastic and electronic properties of TcB2 and superhard ReB2: First-principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/apl/91/10/10.1063/1.2780077
10.1063/1.2780077
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