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Mechanical anisotropy and electronic properties of X2N2 (XH2 ): first-principles calculations*
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Xiao-Zhen Li(李小珍),Meng-Jiang Xing(邢孟江)
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Table 1. The calculated lattice parameters (Å) of X2 N2 (XH2 ) (X = C, Si, Ge) with different functionals.
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| | a | b | c | V |
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| C2 N2 (CH2 ) | GGA | 8.1403 | 4.6462 | 4.1162 | 155.680 | | LDA | 8.0061 | 4.5658 | 4.0656 | | | sX-LDAa | 8.1222 | 4.4630 | 4.1177 | | | Experimentala | 7.6250 | 4.4900 | 4.0470 | | | Si2 N2 (SiH2 ) | GGA | 11.6131 | 5.5769 | 4.9216 | 318.748 | | LDA | 11.3936 | 5.4473 | 4.8228 | 299.326 | | Ge2 N2 (GeH2 ) | GGA | 12.1665 | 5.9103 | 5.2103 | 374.663 | | LDA | 11.7703 | 5.6907 | 5.0368 | 337.376 |
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