:D 获取中...

1 High symmetry K points

  1. From Bilbao Crystallographic Server.
  2. From Materiasl Studio.
  3. From Aconvasp.
  4. From my Program vsym.x(not fully tested yet).

2 Fat Band

  1. Could be generated by LOBSTER.
  2. by my script vpro2bnd.

3 d-band center[1]

  • http://mob.muchong.com/mip/html/201407/7649565.html

ϵd=∫−∞EFf(PDOS_d)EdE∫−∞EFf(PDOS_d)dE\epsilon_d=\frac{\int_{-\infty}^{E_F}f(PDOS\_d)EdE}{\int_{-\infty}^{E_F}f(PDOS\_d)dE}

[1]
Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals. J. Chem. Phys. 2004, 120, 10240–10246.