Mechanical anisotropy and electronic properties of X2N2 (XH2 ): first-principles calculations*
Xiao-Zhen Li(李小珍),Meng-Jiang Xing(邢孟江)
Table 2. The elastic constants (GPa) and elastic modulus (GPa) of X2 N2 (XH2 ) (X = C, Si, Ge).
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