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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 2. The elastic constants (GPa) and elastic modulus (GPa) of X2 N2 (XH2 ) (X = C, Si, Ge).
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| | C 11 | C 22 | C 33 | C 44 | C 55 | C 66 | C 12 | C 13 | C 23 | B | G | E | C2 N2 (CH2 ) | GGA | 471 | 464 | 712 | 275 | 186 | 150 | 53 | 116 | 104 | 237 | 208 | 483 | | GGAa | 505 | 489 | 728 | 283 | 186 | 143 | 85 | 122 | 99 | 256 | 210 | 494 | | LDA | 554 | 547 | 794 | 308 | 212 | 170 | 104 | 137 | 120 | 286 | 234 | 552 | | LDAa | 529 | 510 | 799 | 309 | 201 | 145 | 77 | 142 | 119 | 272 | 222 | 524 | Si2 N2 (SiH2 ) | GGA | 199 | 200 | 240 | 104 | 50 | 43 | 58 | 45 | 48 | 104 | 68 | 167 | | LDA | 218 | 176 | 257 | 114 | 51 | 42 | 51 | 63 | 59 | 109 | 69 | 171 | Ge2 N2 (GeH2 ) | GGA | 137 | 146 | 182 | 74 | 37 | 36 | 44 | 34 | 33 | 76 | 51 | 125 | | LDA | 198 | 114 | 152 | 88 | 34 | 57 | 39 | 25 | 13 | 67 | 58 | 135 |
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