1
General Questions and Answers / Re: The problem of calculated curent
« on: April 22, 2016, 05:04 »
Thanks very much for your kind reply.
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2
General Questions and Answers / Re: The problem of calculated curent
« on: April 19, 2016, 11:29 »
Dear Daniele Stradi,
Thanks very much for your kind reply.
I do not understand why the current are almost same. The transmission coefficents of the l-system in the bias windows are much lower than that of S-system.
Thanks very much for your kind reply.
I do not understand why the current are almost same. The transmission coefficents of the l-system in the bias windows are much lower than that of S-system.
3
General Questions and Answers / The problem of calculated curent
« on: April 19, 2016, 08:52 »
Hi, everyone!
I have done a calculation on a 2 dimensional semiconductor system by ATK13.8 with different lengths. The calculated transmission sepectra show that the transmission coefficients of the long system is lower than the short system. It is easy to understand. However, the calculated currents are almost same under the same bias voltage. Is there anything wrong with my calculation?
I have done a calculation on a 2 dimensional semiconductor system by ATK13.8 with different lengths. The calculated transmission sepectra show that the transmission coefficients of the long system is lower than the short system. It is easy to understand. However, the calculated currents are almost same under the same bias voltage. Is there anything wrong with my calculation?
4
General Questions and Answers / Re: The meaning of Number of electrons ?
« on: October 4, 2011, 11:02 »
Thank you
5
General Questions and Answers / The meaning of Number of electrons ?
« on: October 3, 2011, 11:38 »
Hello,
Is there anyone can tell me the meaning of Number of electrons in the Molecular Energy Spectrum Report?
I am confused about it, because it doesn't eqauls to the sum of electrons of the molecule i calculated(124.15938
).
+------------------------------------------------------------------------------+
| Molecular Energy Spectrum Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -6.100152e-02 |
| Number of electrons = 125.996538 |
| Unit = eV |
| Eigenenergies given relative to the Fermi Level |
+------------------------------------------------------------------------------+
S 6.10011
C 4.19164
N 4.76684
N 4.76683
C 4.08191
C 4.08193
H 1.03929
H 1.03928
C 3.92328
C 4.29892
N 4.76544
N 4.76543
C 4.08707
C 4.08705
H 1.04327
H 1.04326
C 3.91863
C 4.29811
N 4.76397
N 4.76395
C 4.08949
C 4.08948
H 1.04485
H 1.04484
C 3.91882
C 4.30500
N 4.76203
N 4.76201
C 4.09522
C 4.09523
H 1.04164
H 1.04163
C 3.85303
S 6.18990
Total 124.15938
Is there anyone can tell me the meaning of Number of electrons in the Molecular Energy Spectrum Report?
I am confused about it, because it doesn't eqauls to the sum of electrons of the molecule i calculated(124.15938
).
+------------------------------------------------------------------------------+
| Molecular Energy Spectrum Report |
| ---------------------------------------------------------------------------- |
| Fermi level = -6.100152e-02 |
| Number of electrons = 125.996538 |
| Unit = eV |
| Eigenenergies given relative to the Fermi Level |
+------------------------------------------------------------------------------+
S 6.10011
C 4.19164
N 4.76684
N 4.76683
C 4.08191
C 4.08193
H 1.03929
H 1.03928
C 3.92328
C 4.29892
N 4.76544
N 4.76543
C 4.08707
C 4.08705
H 1.04327
H 1.04326
C 3.91863
C 4.29811
N 4.76397
N 4.76395
C 4.08949
C 4.08948
H 1.04485
H 1.04484
C 3.91882
C 4.30500
N 4.76203
N 4.76201
C 4.09522
C 4.09523
H 1.04164
H 1.04163
C 3.85303
S 6.18990
Total 124.15938
6
General Questions and Answers / some questions about calculation of MPSH
« on: April 17, 2011, 03:33 »
Dear all,
I wonder how does the Molecular Projected Self-Consistent Hamiltonian(MPSH) in ATK 11.2 is calculated.
I have read the whole manual, and don't find it.
Any advice is welcome.
Best.
I wonder how does the Molecular Projected Self-Consistent Hamiltonian(MPSH) in ATK 11.2 is calculated.
I have read the whole manual, and don't find it.
Any advice is welcome.
Best.
7
General Questions and Answers / Re: Questions about the color of MPSH
« on: June 17, 2010, 05:15 »
Thank you very much!
8
General Questions and Answers / Questions about the color of MPSH
« on: June 15, 2010, 16:59 »
Hello, everyone! I have a question about the color of MPSH ? Who can tell me what's meaning of red and green in MPSH map? Thanks!
9
General Questions and Answers / Re: some question about the transfer charge
« on: September 12, 2009, 03:13 »
Thanks for your help!
I have already analyzed the transmission spectrum and the molecular levels, and just have some puzzle in the change of the transfer charge.
After reading you answer, i have understood it. Thanks again!
I have already analyzed the transmission spectrum and the molecular levels, and just have some puzzle in the change of the transfer charge.
After reading you answer, i have understood it. Thanks again!
10
General Questions and Answers / some question about the transfer charge
« on: September 11, 2009, 15:37 »
Hello everyone,
Recentlly, I investigate the effect of gate voltage on electronic transport properties in
a molecular device. I obtains the transfer charge and the equilibrium conductance with different gate
voltage. What's mean of the positive and negative value of the transfer charge ? In other's paper, they think the positive value means that electrons are transferred from the electrode to the cluster. (Dai, et al.PHYSICAL REVIEW B 73, 045411 2006) Is it good for transport properties or not ? How do i understand the change of the transfer charge and the equilibrium conductance with gate voltage in the figure?
Thanks!
Recentlly, I investigate the effect of gate voltage on electronic transport properties in
a molecular device. I obtains the transfer charge and the equilibrium conductance with different gate
voltage. What's mean of the positive and negative value of the transfer charge ? In other's paper, they think the positive value means that electrons are transferred from the electrode to the cluster. (Dai, et al.PHYSICAL REVIEW B 73, 045411 2006) Is it good for transport properties or not ? How do i understand the change of the transfer charge and the equilibrium conductance with gate voltage in the figure?
Thanks!
11
General Questions and Answers / Re: some questions about the transmission eigenvalues
« on: September 1, 2009, 04:06 »
Thank Anders Blom for the detailed explanation! 
12
General Questions and Answers / some questions about the transmission eigenvalues
« on: August 31, 2009, 13:59 »
Hi all,
Who can tell me the meanings of the transmission eigenvalues or give me some references ?
The transmission can extract from the .out files in transieta-c ( the previous version of ATK ) and there are three parameters T0, T1, T2. What 's the exact meanings of them, the eigenvalues? Why only three?
Thanks in advance!
Who can tell me the meanings of the transmission eigenvalues or give me some references ?
The transmission can extract from the .out files in transieta-c ( the previous version of ATK ) and there are three parameters T0, T1, T2. What 's the exact meanings of them, the eigenvalues? Why only three?
Thanks in advance!
13
General Questions and Answers / Re: some question about the voltage profiles
« on: July 6, 2009, 12:21 » Thank you very much!
14
General Questions and Answers / Re: some question about the voltage profiles
« on: July 5, 2009, 03:36 » Thank you! In the atk, the voltage profiles are consided as constant in the metal electrode of central region due to the complete metal screening effect. However, is it still constant in semiconductor electrodes in the ATK?
15
General Questions and Answers / some question about the voltage profiles
« on: July 4, 2009, 06:08 »
Helleo everyone,
In the ATk, the bias voltage is defined on the electrodes. Whether or not the voltage profiles are considered as constant in the electrodes? Is there any difference between the metal electrode and semiconductor electrodes?
Thank you!
In the ATk, the bias voltage is defined on the electrodes. Whether or not the voltage profiles are considered as constant in the electrodes? Is there any difference between the metal electrode and semiconductor electrodes?
Thank you!
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