侯柱峰-vasp计算晶体弹性常数.pdfVIP

æ ^VASPXÛ O Ž ¬N 5 ~ê Cij  n µû ι (zfhou@) EŒ ÆÔ n XÆ ¬ 2006 8  21 F Á ‡  ò ±8 Ƃ Ǒ~ ÏL VASPOŽ N 5~êCij ™²N Œ §žÕò © SN€ –?Û /ª  Ñ‡Ô ¥œœœ 8 ¹ §1 5 ~ê Vg [1, 2] 1 §2 8 ÆN 5A C U †AC X 2 §3 N OŽÚ½ 3 §1 5 ~ê V g [1, 2] 5£ Né \AC ǫ ǑA fÝ AC  ¹ §N  †A C Œ   g5 £Ž½ ¤§5 Cij £ «  g5 §= g 5  æ ^VoigtIP µxx → 1, yy → 2, zz → 3, yz → 4, xz → 5xy → 6 AC þǫ½  Ǒ µ  e1 1e6 1e5  2 2  1 1    ǫ = e6 e2 e4 . (1)   2 2 1 1 2 e5 2 e4 e3 A å þσ½Â Ǒ µ 1 ∂E (V, ǫ ) σi = j , (2) V ∂ǫi ǫ=0  9 5 Ǒ µ 1 ∂2E (V, ǫ ) k Cij = , (3) V ∂ǫ ∂ǫ i j ǫ=0 1 2