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[abinit-forum] Want to use other methods to further clarify the bandgap's type: direct or indirect.

From: Hongsheng Zhao <zhaohscas@yahoo.com.cn>
To: "forum@abinit.org" <forum@abinit.org>
Subject: [abinit-forum] Want to use other methods to further clarify the bandgap's type: direct or indirect.
Date: Sun, 28 Dec 2008 00:28:04 +0800
Organization: Chinese Academy of Sciences
Resent-date: Sat, 27 Dec 2008 17:28:13 +0100 (CET)
Resent-from: Hongsheng Zhao <zhaohscas@yahoo.com.cn>
Resent-message-id: <20081227162813.0D594EAD77@smtp1.sgsi.ucl.ac.be>

Dear all,

Currently I'm doing some research on the HfBaO_3 with Abinit. We've obtained
the bandstructure of this material based on GGA-RPBE method.

In our results, the valence
band maximum (VBM) and conduction band minimum (CBM) are found to
be 0 eV at R point and 3.13 eV at Gamma point, respectively. On the other
hand, the difference between Gamma-Gamma is 3.15 eV in the results of our
calculations.

Due to the R-Gamma and Gamma-Gamma differs in a very small amount, I want to
take more calculations to further clarify its bandgap's type (direct or
indirect).

Any hints on doing this?

Regards,
--
Hongsheng Zhao <zhaohscas@yahoo.com.cn>
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-12-27

[abinit-forum] Want to use other methods to further clarify the bandgap's type: direct or indirect., Hongsheng Zhao, 12/27/2008
- RE: [abinit-forum] Want to use other methods to further clarify the bandgap's type: direct or indirect., tomtom, 12/27/2008