1
General Questions and Answers / Re: Conductance
« on: July 5, 2012, 06:27 »
Thank you very much!! I get the point.
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2
General Questions and Answers / Re: Conductance
« on: July 4, 2012, 05:09 »
I realize that in the method is automatically, but I want to known if there is no gate voltage and bias voltage how did you known the conductance?
Because the conductance is I/V, if we don't apply the voltage where is the conductance come from?
Because the conductance is I/V, if we don't apply the voltage where is the conductance come from?
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General Questions and Answers / Conductance
« on: July 2, 2012, 07:44 »
Dear all,
I read the manual, and the conductance used the expression G=T(EF)G0. And I know the transmission coefficient is given by T(E,ΔV)=4Tr[Im(∑ll,l)GRl,rIm(∑rr,r)GAr,l]
I calculate the transmission coefficient with no gate voltage and bias voltage, so I can obtain the transmission coefficient at fermi energy. And then I used the G=T(EF)G0 obtain the conductance. But I have questions, if I did not used the voltage, how could T(E,ΔV) obtain? what value is the ΔV set up?
Thanks~
I read the manual, and the conductance used the expression G=T(EF)G0. And I know the transmission coefficient is given by T(E,ΔV)=4Tr[Im(∑ll,l)GRl,rIm(∑rr,r)GAr,l]
I calculate the transmission coefficient with no gate voltage and bias voltage, so I can obtain the transmission coefficient at fermi energy. And then I used the G=T(EF)G0 obtain the conductance. But I have questions, if I did not used the voltage, how could T(E,ΔV) obtain? what value is the ΔV set up?
Thanks~
4
General Questions and Answers / Re: Question about local currents
« on: June 19, 2012, 07:16 »
Thank for your answer! It's really help me.
5
General Questions and Answers / Question about local currents
« on: June 18, 2012, 10:59 »
Dear all,
I read the paper exploring local currents in molecular juctions.
http://www.nature.com/nchem/journal/v2/n3/pdf/nchem.546.pdf
I have few questions for this paper.
1.Is this paper's current used ATK package?
2.In the page 224 second paragraph, they are written " Arrows are coloured red when the transmission from the first atom to the second atom is positive and the second atom lies further along the transport direction, in this case from left to right; otherwaise they are coloured blue." The arrows means the transmission pathway used magnitude or angle?
3. And in this paper, the current could divide into sigma and pi systems, does ATK also could do the same thing?
I read the paper exploring local currents in molecular juctions.
http://www.nature.com/nchem/journal/v2/n3/pdf/nchem.546.pdf
I have few questions for this paper.
1.Is this paper's current used ATK package?
2.In the page 224 second paragraph, they are written " Arrows are coloured red when the transmission from the first atom to the second atom is positive and the second atom lies further along the transport direction, in this case from left to right; otherwaise they are coloured blue." The arrows means the transmission pathway used magnitude or angle?
3. And in this paper, the current could divide into sigma and pi systems, does ATK also could do the same thing?
6
General Questions and Answers / Re: Question about Conductance and Transmission pathway?
« on: June 14, 2012, 11:43 »
The energy for pathway is calculated on -0.01eV.
The conductance is used the value of transmission spectrum on 0 eV,
and value of transmission spectrum *77.48091733=the value of conductance
There is no bias and no gat-voltage
The transmission pathway is in the attach file.
The conductance is used the value of transmission spectrum on 0 eV,
and value of transmission spectrum *77.48091733=the value of conductance
There is no bias and no gat-voltage
The transmission pathway is in the attach file.
7
General Questions and Answers / Re: Question about Conductance and Transmission pathway?
« on: June 14, 2012, 07:19 »
I calculated one structure, and the Conductance is 56.65 μS. But the transmission pathway is like the attach file. There are just some arrows around the NO2, but the conductance is big. Is that reasonable?
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General Questions and Answers / Question about Conductance and Transmission pathway?
« on: June 13, 2012, 12:57 »
If we have more arrows of the transmission pathway between the electrodes means that the have higher conductance? Is there any connection between these two things? Or they are independence?
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General Questions and Answers / Re: Why the pathway from left to right and right to left is different?
« on: May 25, 2012, 10:51 »
Yes, I change threshold or scaling factor, but the figure still same situation. The value for pathway is all shown the same value. And I don't use any bias voltage.
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General Questions and Answers / Why the pathway from left to right and right to left is different?
« on: May 23, 2012, 12:23 »
Dear all,
I calculate the same structure for transmission pathway, but the contributions one is Left to Right, the other is Right to Left.
And the figure is quite different. Before I calculate, I think that the Right to Left is just like Left to Right but the pathway is contrary.
The fist attach figure is the transmission pathway from Left to Right, and the second attach figure is opposite. Why do they have so huge difference?
I calculate the same structure for transmission pathway, but the contributions one is Left to Right, the other is Right to Left.
And the figure is quite different. Before I calculate, I think that the Right to Left is just like Left to Right but the pathway is contrary.
The fist attach figure is the transmission pathway from Left to Right, and the second attach figure is opposite. Why do they have so huge difference?
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General Questions and Answers / Re: The results of pathway?
« on: May 23, 2012, 05:13 »
I have one more question.
In the output
0 -> 2 (-1,-1, 0) : 3.251415e-03
What the values 3.251415e-03 represents? Does it represent the magnitude of current?
In the output
0 -> 2 (-1,-1, 0) : 3.251415e-03
What the values 3.251415e-03 represents? Does it represent the magnitude of current?
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General Questions and Answers / Re: The results of pathway?
« on: May 22, 2012, 12:21 »
Thank you very much for your answer.I have the other question, in the output of pathway.
Like this
+----------------------------------------------------------+
| Transmission Pathways Report |
| -------------------------------------------------------- |
| Relative Energy = 0.000000e+00 |
| Energy zero = -4.610666e+00 |
| Left electrode Fermi level = -4.610666e+00 |
| Right electrode Fermi level = -4.610666e+00 |
| Units = eV |
+----------------------------------------------------------+
Pathways for Spin = Up
0 -> 2 (-1,-1, 0) : 3.251415e-03
0 -> 9 (-1,-1, 0) : -7.054556e-04
0 -> 12 (-1,-1, 0) : -1.141724e-02
0 -> 15 (-1,-1, 0) : -2.408455e-06
0 -> 16 (-1,-1, 0) : 1.173300e-03
0 -> 18 (-1,-1, 0) : 2.683015e-03
0 -> 19 (-1,-1, 0) : -2.185313e-02
0 -> 20 (-1,-1, 0) : 1.057683e-01
0 -> 21 (-1,-1, 0) : -2.677941e-05
0 -> 30 (-1,-1, 0) : 1.052997e-08
0 -> 31 (-1,-1, 0) : 1.120160e-06
0 -> 32 (-1,-1, 0) : 1.345200e-05
0 -> 35 (-1,-1, 0) : -1.891534e-05
0 -> 38 (-1,-1, 0) : -2.171946e-03
0 -> 49 (-1,-1, 0) : -9.780147e-04
0 -> 50 (-1,-1, 0) : -2.530531e-06
0 -> 52 (-1,-1, 0) : 1.709798e-05
0 -> 1 (-1, 0, 0) : 1.330517e-03
0 -> 3 (-1, 0, 0) : -3.196077e-03
0 -> 5 (-1, 0, 0) : 1.919671e-02
............
.............
Is the number corresponding to the coordinates of py file? Is there a easier way to identify each line corresponding to which atom? And what these values represent?
Like this
+----------------------------------------------------------+
| Transmission Pathways Report |
| -------------------------------------------------------- |
| Relative Energy = 0.000000e+00 |
| Energy zero = -4.610666e+00 |
| Left electrode Fermi level = -4.610666e+00 |
| Right electrode Fermi level = -4.610666e+00 |
| Units = eV |
+----------------------------------------------------------+
Pathways for Spin = Up
0 -> 2 (-1,-1, 0) : 3.251415e-03
0 -> 9 (-1,-1, 0) : -7.054556e-04
0 -> 12 (-1,-1, 0) : -1.141724e-02
0 -> 15 (-1,-1, 0) : -2.408455e-06
0 -> 16 (-1,-1, 0) : 1.173300e-03
0 -> 18 (-1,-1, 0) : 2.683015e-03
0 -> 19 (-1,-1, 0) : -2.185313e-02
0 -> 20 (-1,-1, 0) : 1.057683e-01
0 -> 21 (-1,-1, 0) : -2.677941e-05
0 -> 30 (-1,-1, 0) : 1.052997e-08
0 -> 31 (-1,-1, 0) : 1.120160e-06
0 -> 32 (-1,-1, 0) : 1.345200e-05
0 -> 35 (-1,-1, 0) : -1.891534e-05
0 -> 38 (-1,-1, 0) : -2.171946e-03
0 -> 49 (-1,-1, 0) : -9.780147e-04
0 -> 50 (-1,-1, 0) : -2.530531e-06
0 -> 52 (-1,-1, 0) : 1.709798e-05
0 -> 1 (-1, 0, 0) : 1.330517e-03
0 -> 3 (-1, 0, 0) : -3.196077e-03
0 -> 5 (-1, 0, 0) : 1.919671e-02
............
.............
Is the number corresponding to the coordinates of py file? Is there a easier way to identify each line corresponding to which atom? And what these values represent?
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General Questions and Answers / Re: The results of pathway?
« on: May 22, 2012, 11:27 »
I used the py file from ATK2008.10, is that affect the size of unit cell?
And I attach the other clearer figure, there is same situation like the above one, but the arrow is under the tube.
And I attach the other clearer figure, there is same situation like the above one, but the arrow is under the tube.
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General Questions and Answers / The results of pathway?
« on: May 22, 2012, 04:23 »
Dear all,
In my attach figure, you can see the above of the NO2 have two arrows, why does the arrow point to NO2 from somewhere there is not any atom? Where did the current from?
Thank you!
In my attach figure, you can see the above of the NO2 have two arrows, why does the arrow point to NO2 from somewhere there is not any atom? Where did the current from?
Thank you!
15
General Questions and Answers / Re: about Transmission pathway
« on: May 21, 2012, 15:24 »
Thanks!
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