[Pw_forum] Alignment Procedure of Energy level in Different Systems

Gabriele Sclauzero sclauzer at sissa.it
Tue Apr 13 14:35:48 CEST 2010

idoldog wrote:
> recently, i was puzzled by an issue about energy level of different systems. what i studied was doped perovskite-type crystal. because there were two elements i used to dope, i got some different systems. For example, in La-doped system, it must contain the element La, however, in Mo-doped system, there is Mo dopant atoms instead of La impurity. Some scientists say its zero energy is arbitrariness, so one must preform some alignment procedure.

> so my question is: 
> 2. i have got a lot of Fermi level with different systems. Can they compare with each
other? or should i preform some alignment procedure? how to do?
> Someone tell me that one usually treat the top of valence band each systems as zero
energy. is that right?

Some work about alignment of band structures has been done by Pasquarello's group recently.
You may have a look at this paper and similar ones:

A. Alkauskas, P. Broqvist, and A. Pasquarello, Defect Energy Levels in Density Functional
Calculations: Alignment and Band Gap Problem, Phys. Rev. Lett. 101, 046405 (2008).

You may find useful this link as well



> Li Fei
> 2010-04-13
> --
> 硕士研究生    李飞
> 南开大学新催化材料科学研究所

Could you please include your affiliation in non-Chinese characters? Unfortunately many
of us cannot understand Chinese alphabeth...

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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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| email: sclauzer at sissa.it                         |
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