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Elastic stability and electronic structure of pyrite type : A hard semiconductor
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Image of FIG. 1.
FIG. 1.

(Color online) Schematic unit cell of the pyrite structure . Large balls represent Pt atoms and small balls the N atoms. Each octahedral interstitial of the Pt sublattice contains one dimer. The structure can also be regarded as a stacking of the corner-shared octahedra bonded with N-N connections.

Image of FIG. 2.
FIG. 2.

Energy of as a function of the position of N atoms . When reduces to .

Image of FIG. 3.
FIG. 3.

Band structure of , showing an indirect band gap. The band gap is 1.30 eV (GGA) or 1.77 eV (LDA).

Image of FIG. 4.
FIG. 4.

Calculated total density of states (DOS) of . The valence band top locates at 0 eV.


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Table I.

The calculated structural parameters of . The space group is Pa3 (No. 205). Pt atoms occupy 4a sites and N atoms occupy 8b sites. There are only two free parameters, i.e., the lattice constant and the positional parameter of nitrogen atoms. The bulk modulus and its pressure dirivative are also given. In the experimental paper, (Ref. 1) two pressure derivatives were used, giving two bulk moduli.

Generic image for table
Table II.

The elastic stiffness constants , bulk modulus , shear modulus , Young’s modulus , and Poisson’s ratio of . All elastic constants except are in GPa.

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Table III.

The bond length , electron density , and Laplacian of at the BCPs of and diamond. Table shows GGA results.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Elastic stability and electronic structure of pyrite type PtN2: A hard semiconductor