Re: [Wien] Electric field induced electronic properties

2017-02-25 Thread Oleg Rubel 
It seems to be a feasible task. The saw-like potential will do the job. A 
special care should be taken when positioning the 2D layer. It should be 
situated midway between kinks of the saw potential. The best would be to plot 
the potential along the lines to verify.

I hope this will help 
Oleg 

> On Feb 25, 2017, at 00:43, Rajneesh Chaurasiya  wrote:
> 
> Dear Sir,
> 
> I want to compute the electronic properties of monolayer means how the band 
> gap of monolayer are changes with the applied electric field. link of 
> reference paper also attached in the previous mail.
> 
> Thank you.. 
> 
>> On Mon, Feb 20, 2017 at 9:50 AM, Rajneesh Chaurasiya  
>> wrote:
>> Dear Wien2k users,
>> 
>> I want to compute the electric filed induced electric properties of 
>> monolayer, so any one can help...how to apply electric field in wienk?
>> 
>> I read one paper 
>> (http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra07415d) that is based 
>> on the VASP. So is it possible in the wien2k code?
>> 
>> if its possible, then how to compute please tell me little bit about it..
>> 
>> thank you
>> 
>> -- 
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>>   +91-7610950803
> 
> 
> 
> -- 
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
> ___
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Re: [Wien] Electric field induced electronic properties

2017-02-24 Thread Rajneesh Chaurasiya 
Dear Sir,

I want to compute the electronic properties of monolayer means how the band
gap of monolayer are changes with the applied electric field. link of
reference paper also attached in the previous mail.

Thank you..

On Mon, Feb 20, 2017 at 9:50 AM, Rajneesh Chaurasiya 
wrote:

> Dear Wien2k users,
>
> I want to compute the electric filed induced electric properties of
> monolayer, so any one can help...how to apply electric field in wienk?
>
> I read one paper (http://pubs.rsc.org/en/content/articlepdf/2016/ra/
> c6ra07415d) that is based on the VASP. So is it possible in the wien2k
> code?
>
> if its possible, then how to compute please tell me little bit about it..
>
> thank you
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
___
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Re: [Wien] Electric field induced electronic properties

2017-02-19 Thread Oleg Rubel 
The electric field in Wien2k is produced by adding a cell periodic (saw-like) 
potential. This implies that the field is not uniform. Half of the cell 
experience an opposite field. It is not the same as an external electric field 
in VASP.

What are the properties you interested in?

Oleg

> On Feb 19, 2017, at 23:20, Rajneesh Chaurasiya  wrote:
> 
> Dear Wien2k users,
> 
> I want to compute the electric filed induced electric properties of 
> monolayer, so any one can help...how to apply electric field in wienk?
> 
> I read one paper 
> (http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra07415d) that is based 
> on the VASP. So is it possible in the wien2k code?
> 
> if its possible, then how to compute please tell me little bit about it..
> 
> thank you
> 
> -- 
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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Re: [Wien] Electric field induced electronic properties

2017-02-19 Thread Laurence Marks 
Read the lapw0 section in the user guide, which gives information on how to
apply an electric field.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Feb 19, 2017 22:20, "Rajneesh Chaurasiya"  wrote:

> Dear Wien2k users,
>
> I want to compute the electric filed induced electric properties of
> monolayer, so any one can help...how to apply electric field in wienk?
>
> I read one paper (http://pubs.rsc.org/en/content/articlepdf/2016/ra/
> c6ra07415d
> )
> that is based on the VASP. So is it possible in the wien2k code?
>
> if its possible, then how to compute please tell me little bit about it..
>
> thank you
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>
___
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[Wien] Electric field induced electronic properties

2017-02-19 Thread Rajneesh Chaurasiya 
Dear Wien2k users,

I want to compute the electric filed induced electric properties of
monolayer, so any one can help...how to apply electric field in wienk?

I read one paper (
http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra07415d) that is based
on the VASP. So is it possible in the wien2k code?

if its possible, then how to compute please tell me little bit about it..

thank you

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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