Messages

31

General Questions and Answers / Re: doubt in selecting bond length

« on: April 27, 2013, 08:42 »

Thank you Dr Blom for your prompt response.
According to relation
                            Au-S distance=[(adsorption height)^2+〖1/3(Au-Au distance)〗^2 ]^(1/2)

For commonly used Au-S bondlength=2.39 and adsorption height=1.71 as i discussed before in this forum, Au-Au bond must be 2.88 but the exp value of Au-Au bond is 2.472.

If i want to calculate adsorption height for Ag or Cu electrode for a given Ag-S or Cu-S bond, what value for Ag-Ag and Cu-Cu bond i should use either exp or anything else???

32

General Questions and Answers / doubt in selecting bond length

« on: April 26, 2013, 10:05 »

Hello all,

As we know there is a difference (relation) in the distance between metal electrode and anchoring atom and the adsorption height in fcc site. Therefore, i have a doubt in the article

Adsorption of benzene thiolate on the (111) surface of M (M=Pt, Ag, Cu) and the conductance of M/benzene dithiolate/M molecular junctions: a first-principles study,W.T. Geng, Jun Nara, Takahisa Ohno, Thin Solid Films 464–465 (2004) 379– 383

the bondlength reported in the fcc site is either the distance between metal electrode and anchoring atom or the adsorption height ?

33

General Questions and Answers / Re: charge transfer in two probe system

« on: March 13, 2013, 14:31 »

Dear all,

Please suggest me some article or any other link to calculate charge transfer through mulliken population.

34

General Questions and Answers / Re: charge transfer in two probe system

« on: March 11, 2013, 09:54 »

Hello all,

I have attached mulliken population file of the two probe system at 0V and 1V. I want to analyse charge transfer vs applied bias characteristics through this data. How i can do that?

Please help!

 

35

General Questions and Answers / charge transfer in two probe system

« on: March 5, 2013, 13:01 »

Hi quantumwise team,

1. Can anyone tell me how to calculate and analyze charge transfer in two probe system?
2. How it compare with transmission spectra and MPSH states?

Thank you in advance!

36

General Questions and Answers / transmission spectra querry

« on: January 31, 2013, 13:24 »

Hi..
How to change color of the plots when we merge 2 or more transmission spectra in same script. For ex: if we want red color for 1st .nc file what i should include in the script. The script used is as follows:
t = nlread('analysis.nc', TransmissionSpectrum)[0]
t = nlread('analysis1.nc', TransmissionSpectrum)[0]
import pylab as P  
P.plot(t.evaluate(),t.energies() )
P.plot(t.evaluate(),t.energies() )
P.xlabel("Transmission T(E)")  
P.ylabel("Energy / eV")  
P.savefig('transmission2.png', dpi=120)

37

General Questions and Answers / Re: doping through charged electrodes

« on: January 29, 2013, 10:09 »

Thanks. To add one extra electron i,e n-doping whether i should take charge=-1 or 0.01?
Is this value for per electrode per unit cell?

38

General Questions and Answers / doping through charged electrodes

« on: January 29, 2013, 07:51 »

Hi Quantumwise team,

how doping can be done in Au electrodes through charged electrodes using ATK 12.2.1.
What charge value I should take? For ex: charge=0.03 or-0.03 what does it mean?

39

General Questions and Answers / rectification in two probe system

« on: January 10, 2013, 08:36 »

Hi quantumwise team,

I am working on two probe model using different electrodes. when i worked with Au electrode, current in positive bias is more than in negative bias i.e it shows rectification. But when i use Pt, Pd electrode, current in negative bias is more than positive bias. Is it the same case like Au.
what does it mean and reason behind that?
whether it shows reverese rectification or anything else??

Thanks in advance!

40

General Questions and Answers / Re: two probe with atk-vnl

« on: October 1, 2012, 11:25 »

It only change T(E) range.

I want to change range of Energy/eV

41

General Questions and Answers / Re: two probe with atk-vnl

« on: October 1, 2012, 09:18 »

Its really amazing!

Thanks Dr. Blom

one last question, how we can adjust the range of transmission spectra. For example, we have calculated transmission spectra in the range [0,5] but i want to show only [0,2] how we can adjust it through script?

42

General Questions and Answers / Re: two probe with atk-vnl

« on: September 25, 2012, 09:49 »

Thank you so much Dr. Blom you are really great
It helps me alot in showing my calculation results with clarity.

Please help me once more. your above script only shows transmission spectra at zero bias (bias window at zero applied bias).

I want to show  bias window at 1.2 Volt. For this what i should add in the script

43

General Questions and Answers / Re: two probe with atk-vnl

« on: September 24, 2012, 17:26 »

Can you please tell me the coding?

And where I should use in the above script?

44

General Questions and Answers / Re: two probe with atk-vnl

« on: September 24, 2012, 13:04 »

import pylab as P
P.plot([0,1],[0,1], 'b-') 
P.plot([0,1],[0,-1], 'b-')
ids = ['gID002', 'gID004'] 
for id in ids: 
    t = nlread('analysis.nc', object_id=id)[0] 
    P.plot(t.evaluate(),t.energies())   
P.xlabel("Transmission T(E)")     
P.ylabel("Energy / eV")     
P.savefig('transmission4.png', dpi=120)

It does not show the bias window like attached fig

45

General Questions and Answers / Re: two probe with atk-vnl

« on: September 21, 2012, 13:39 »

Thanks Dr. Blom!

Is this possible to show bias window through the above process? How i can do this