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Messages - Roc

Pages: 1 [2] 3 4 ... 7
16
General Questions and Answers / CurrentDensity
« on: July 26, 2017, 17:23 »
Dear Sir,

Are there any examples about currentdensity?  There are no any export when I calculate the currentdensity,  like this ,

CurrentDensity Report - No additional information
 

17
General Questions and Answers / Re: scattering rata
« on: July 26, 2017, 09:31 »
There is an erro when using the old script to calculate the scattering rate.   What's more, could you give a script to calculate the 2D scattering rata?

+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 2017.0 [Build 15d690eb18]                                  |
|                                                                              |
+------------------------------------------------------------------------------+

Timing:                          Total     Per Step        %

--------------------------------------------------------------------------------

Loading Modules + MPI   :      13.97 s      13.97 s      79.39% |=============|
--------------------------------------------------------------------------------
Total                   :      17.60 s
Traceback (most recent call last):
  File "Scattering_rate.py", line 18, in <module>
    Ef = mobility._fermiLevel().inUnitsOf(eV)
AttributeError: 'Mobility' object has no attribute '_fermiLevel'



18
General Questions and Answers / scattering rata
« on: July 26, 2017, 06:52 »
Dear Sir,
       For 2017.0 version,  could you give me a new script to obtain the scattering rata as a function of E/K?  And how to obtain the 2D scattering rata as a function of Kx and Ky?  How to export these datas,  to plot a picture by using  orgin. Thanks.   

Joc

19
General Questions and Answers / Re: How to answer the comment
« on: April 14, 2016, 13:19 »
Thank you. It is the Device Density of States for the full device under bias.

20
General Questions and Answers / How to answer the comment
« on: April 13, 2016, 07:21 »
Dear all,
      I give the DOSs of the central sample under a biase. A reviewer asks the question:  I don't know how to define here's DOS and calculate it because the two-probe system lies in a nonequilibrium state under a finite bias, making the chemical potential deferent on the different positions of the central sample from the L to R electrode. The authors should also explain it.
How to answer the question? Thanks.

21
General Questions and Answers / How to calculate the surace energy of TiO2 with different facets, e.g. (001),(0)
« on: April 1, 2016, 04:18 »
Dear Sir,
    How to calculate the surace energy of TiO2 with different facets, e.g. (001),(010), and (101). Thanks.

22
General Questions and Answers / How to answer the questions about the van der Waals interaction ?
« on: March 8, 2016, 07:03 »
Dear everyone,
      There is  a Reviewer Comment  for such a Au-cluster-Au two-probe system, as follows,
What is  contact range of the van der Waals interaction for the cluster deposited on gold surface, and  binding energy for the Au-cluster-Au two-probe system?

Thanks.

23
General Questions and Answers / Re: Au tip electrodes
« on: December 1, 2015, 11:19 »
Thanks, Julian Schneider. Do you have any tutorial about how to use the Builds/AFM Cantilever Tip tools, or  any examples about it.

24
General Questions and Answers / Re: Au tip electrodes
« on: November 26, 2015, 03:15 »
Thanks, Subhban15, while I want the electrode is a tip, having an island.

25
General Questions and Answers / Au tip electrodes
« on: November 25, 2015, 11:14 »
Dear everyone,  who have the tutorial about how to build the Au tip electrodes,   like the following model,

I can not find that.  Thanks a billion. 

26
General Questions and Answers / the method of calculating the phonon
« on: January 22, 2014, 10:01 »
Dear Sir,
     I want to know the method of calculating the phonon band, DOS, and phonon transmission spectrum for ATK-DFT and ATK-Classical calculators,  Direct method(namely  frozen-phonon), or DFPT method?   Thank u.

Roc.

27
General Questions and Answers / some questions about the pseudopotential
« on: June 2, 2010, 02:09 »
Dear everyone,
   Recently, I try to explore one molecule including Cr element, while I have a question about the pseudopotential of Cr. In atk, the TM pseudopotential defines that the valence electron is 4S23d4, while others not, for example, in VASP, the plane wave pseudopotential defines the valence electron 4s13d5. So, can anyone give some possible reasons or advice. which is better?

   Thank you!     

28
General Questions and Answers / spin current
« on: April 17, 2010, 12:27 »
Dear everyone,
     When I test the spin transport properties of one molecule, the result gives only one current value, is it the total current(sum of I_up and I_down )? how to obtain the spin up and down current, respectively? (ATK version: 2008.10)

Thank you!

7.07082795363e-08 A
# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV)   Spin-Up DOS (eV)   Spin-Down DOS (1/eV)
        -2.00          6642.5719              6420.9877
        -1.99         10509.3270             10542.2385
......................

29
General Questions and Answers / Re: some questions about spin transport
« on: March 23, 2010, 11:12 »
thank you!

30
General Questions and Answers / some questions about spin transport
« on: March 21, 2010, 09:16 »
Dear everyone,
    I have investigated the spin transport properties of one magnetic molecule, and I got the transmission spectrum and MPSH energy spectrum under zero bias voltage, as follows,

Transmission spectrum:
Energy (eV)   Spin-Up Coefficient   Spin-Down Coefficient
.......
        -0.03                0.0100                  0.0535
        -0.02                0.0085                  0.0467
        -0.01                0.0074                  0.0416
         0.00                0.0063                  0.0390
         0.01                0.0049                  0.0237
         0.02                0.0094                  0.0520
         0.03                0.0062                  0.0296
........

# Energy Spectrum
# -----------------------------------------------------------------------------
# Spin-Up Energy (eV)  Spin-Down Energy (eV)

............
                -1.75                  -1.27
                -1.74                  -0.93
                -1.69                  -0.43
                -1.28                   0.01
                -1.17                   0.27
                -0.95                   0.33
                 0.97                  1.22
                 1.01                   1.29
                 1.39                   2.28
                 2.26                   2.61
.........................

Question 1,
      For one spin polarization system, how to calculate the equilibrium conductance? For my system, the equilibrium conductance is G0*(0.0063+0.0390),right or not?

Question 2,
     For my spin polarization system, about the MPSH energy spectrum, how to decide the HOMO-LUMO Gap? Must we discuss it in two aspects, spin-up HOMO-LUMO Gap and spin down HOMO-LUMO Gap, respectively?

Thank you very much.

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