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Elastic and electronic properties of and superhard : First-principles calculations
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10.1063/1.2780077
By Yuan Xu Wang1,a)
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Affiliations:
1 Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, People’s Republic of China
a) Electronic mail: wangyx@henu.edu.cn
Appl. Phys. Lett. 91, 101904 (2007)
/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

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.

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.

FIG. 3.

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

Tables

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.

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 .

/content/aip/journal/apl/91/10/10.1063/1.2780077
2007-09-04
2014-04-18

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