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["Xiulin Ruan" <ruan@purdue.edu>]

Many thanks for the information. Do you know any work on the optical properties of TiO2 using abinit? Anyone else knows?

 

Thanks,

 

Xiulin

 

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From: lan haiping [mailto:lanhaiping@gmail.com]
Sent: Saturday, June 23, 2007 8:10 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] band structure and optical properties calculations of carbon nanotubes

 

Dear Xiulin ,
 
 abinit of coz can handle of bandstructure and optical properties calculation.

you can refer to these papers :

1. Harun Akkus, Amirullah M Mamedov
   "Ab-initio calculation of band structure and linear optical properties of SbSI in para- and ferroelectric phases "
   in Central European Journal of Physics 5,pp 25-34 (2007).
   Contact : hakkus@cu.edu.tr ; hakkus1@yahoo.com

 

2. Harun Akkus and Amirullah M Mamedov
   "Ab-initio calculations of the electronic structure and linear optical properties, including self-energy effects, for paraelectric SbSI"
   in J. Phys.: Cond. Mat. 19,pp 116207-10pp (2007).
   Contact : hakkus@cu.edu.tr ; hakkus1@yahoo.com

 

3. Suleyman Cabuk
   "Electronic structure and optical properties of KNbO3 :First principles study "
   in Optoelectronics and advanced materials-rapid communications 1,pp 100-107 (2007).
   Contact : scabuk@cu.edu.tr

 

4. S. Cabuk, H. Akkus, A. M. Mamedov
   "Electronic and optical properties of KTaO3 : Ab initio calculation"
   in Physica B: Condensed Matter 394,pp 81-85 (2007).
   Contact : scabuk@cu.edu.tr

 

5. Bo Liu, Chaoshu Shi, Min Yin, Yibin Fu and Dingzhong Shen
   "Electronic, optical and luminescent properties of PbFCl single crystal "
   in J. Phys.: Cond. Mat. 17,pp 5087-5094 (2005).
   Contact : lbo@ustc.edu.cn

 

6. A. G. Marinopoulos, L. Wirtz, A. Marini, V. Olevano, A. Rubio, and L. Reining
   "Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first principles approach "
   in Appl. Phys. A 78,pp 1157-1167 (2004).
   Contact : arubio@sc.ehu.es

 

7. Masayoshi Mikami, Shinichiro Nakamura, Minoru Itoh, Kazuo Nakajima and Toetsu Shishido
   "Lattice dynamics and optical properties of yttrium oxysulfide "
   in J. of Luminescence 102,pp 7-12 (2003).
   Contact : mikami.masayoshi@mv.m-kagaku.co.jp

 

8. Z. H. Levine and D. C. Allan
   "Linear optical response in silica and germanium including self-energy effects "
   in Phys. Rev. Lett. 63,pp 1719-1722 (1989).
   Contact : allandc@corning.com

you can find many more other articles in abinit biblio database...

hope help !

regards,
H.P

On 6/23/07, Xiulin Ruan <ruan@purdue.edu> wrote:

Dear abinit users,

We are looking for a tool to calculate the band structure and optical
properties of carbon nanotubes. We found some papers using VASP or SIESTA.
Is abinit also a good choice? Is it convenient? If so, can anyone point us
to some papers? Many thanks in advance.

Xiulin

--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn