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Fermi能级之思

已有 11258 次阅读 2014-11-1 08:41 |个人分类:电子结构计算|系统分类:科研笔记

关注：

1）费米面及费米的物理意义

2）费米能级：DOS、band中费米计算值与实际费米能级的区别

小结：

a）P4VASP处理band时，考虑了费米能级吗(有时需要手动减去费米能级，使得归零)？DOS图像好像自动了费米能级

b) 利用HSE06+wannier计算能带时，不能用P4VASP处理xml 文件得到平滑的能带图

Thanks must to Andreas:

And good news that you found a more stable structure - have you calculated its phonon dispersion, and is it stable throughout the Brillouin zone? Then you’ve reached the local (and hopefully global) minimum,

As for your questions:

1. To find out the amount of distortion of Sc from ideal hcp, you could create the Sc sub-lattice in the P6_3 unit cell.

To me, in the P6_3 cell, they look very close to hcp.

To find the "hcp-holes” in P6_3, you similarly need to construct an hcp structure in the supercell that is P6_3, and see how the hydrogens are related to the hole positions.

Again, to me the distortions look very minor.

2. Fermi levels from band structure calculations do not make sense: because you chose a special path for the band structure calculation, the Fermi level (averaged over those special k-points) will almost always be different from the Fermi level obtained from a regular k-point mesh (i.e., a DOS calculation). However, only the latter make sense. So, to normalise your band structure energies, use the Fermi energy from the DOS calculation.

Best wishes,

Andreas

重要网址：

http://www.phys.ufl.edu/fermisurface/

Please click the icons in the partial periodic table above to see the Fermi surfaces of individual elements. To get help on the interactive VRML controls, click here.

Notes:

Please also visit the Stereo3D and Java3D Fermi surface page.
To see the poster we use in APS March meeting to explain the method we used, download the file chart.pdf (612KB). Click here to see pictures of actual use of stereographics glasses to view the Fermi Surface.
The Periodic Table of the Fermi Surfaces of Elemental Solids is available in HTML format (610kB) and PDF format (for printing, 2.7MB, 3'x4' poster or shink to fit page.).
If you want to see a lot of the Fermi surfaces, please read Site download instructions, they're much faseter/more convenient.
To cite our work:
1. http://www.phys.ufl.edu/fermisurface/
2. T.-S. Choy, J. Naset, J. Chen, S. Hershfield, and C. Stanton. A database of fermi surface in virtual reality modeling language (vrml). Bulletin of The American Physical Society, 45(1):L36 42, 2000.
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