Topics

1

General Questions and Answers / Electron temperature

« on: February 7, 2017, 15:44 »

Does the electron temperature given in ATK-VNL refers the normal surrounding temperature or any other else?

2

General Questions and Answers / Exchange Integral

« on: December 5, 2016, 11:33 »

hello....
how can we find total energy difference between the antiferromagnetic and ferromagnetic states using ATK-DFT. Please anyone can reply with a brief toturial.

3

General Questions and Answers / Curie temperature

« on: November 26, 2016, 15:44 »

Hello.....
    I want to find the curie temperature for half metallic ferromagnetic nanowire by plotting a curve between magnetic moment versus temperature  obtained from ATK_DFT Mullikan population. (Actually, I have found that on increasing the temperature the magnetic moment decreases gradually, becomes almost zero for a certain region and attain negative value). Is it right method or not?
If not then how can I find the curie temperature.......
        Hope for easy and detailed answer.......
                                   Thanks in advance...............

4

General Questions and Answers / Spin Orientation

« on: November 23, 2016, 08:22 »

Hello....
     How can we analyze spin orientation ( Parellel spin or anti parallel spin) using ATK-DFT?
Please reply me......

5

General Questions and Answers / DFT for Magnetism

« on: November 15, 2016, 12:00 »

hello..............
how can we calculate eergy difference between ferromagnetic and antiferromagetic configuration from DFT?
Reply plez............................

6

General Questions and Answers / Magnetism

« on: November 11, 2016, 06:22 »

Hello.......
how ca we examine ferromagnetic and ferrimagnetic material  from ATK-DFT.
Reply plez...........

7

General Questions and Answers / Bond length modification

« on: October 21, 2016, 14:14 »

Hello........
         how can we change the bond length in nanowire?
Please help me by providing a tutorial.....
                 Thanks in advance

8

General Questions and Answers / Optical band gap

« on: October 15, 2016, 12:36 »

How ca we find the optical band gap of semiconductor using DFT_ATK?

9

General Questions and Answers / script to calculates the absorption coefficient and refractive index from diele

« on: October 10, 2016, 14:44 »

 please send me the script file (to run .nc file) to calculates the absorption coefficient and refractive index from the dielectric constant and plots it as a function of the wavelength........
Thank you

10

General Questions and Answers / BAND gap of Cu2O Bulk

« on: October 8, 2016, 09:03 »

Hello.....
            I am calculating the band gap of Cu2O bulk structure of (2*2*2) taking k-point sampling of k=3*3*3 using ATK_DFT, exchange correlation SGGA_RPBE, LCAO: Cu-DZDP O-DZP, mesh cut off=75 hartree.
The experimental band gap value of Cu2O is about 2.17 eV with direct band gap. But in my calculation I found about 0.2 eV only with direct band gap.
Why this is happening? Are my calculation parameters wrong in my calculation? What should i have to do to get better value of band gap?
                                             Reply plez........................

11

General Questions and Answers / Polarization

« on: October 6, 2016, 14:23 »

 How can we calculate the polarization fro attached .py file bolow::

12

General Questions and Answers / Magnetic moment from mulliken population

« on: October 5, 2016, 08:25 »

Hello........
I want to calculate total magnetic moment from mulliken population from attachment below.
Please suggest me how can I calculate total magnetic momet.............
Thak You in Adance................

13

General Questions and Answers / Slater-Pauling rule

« on: October 4, 2016, 11:40 »

Hello...............
How can we apply the Slater-Pauling method to find the magnetic moment for the compounds other then Heulser compounds(XYZ, X2YZ) like Cu2O & others if they show half metallic behaviour.
  Please reply...............
                  waiting for reply................
Thank you................

14

General Questions and Answers / Initial State Setup (Relative spin Selection)

« on: September 30, 2016, 20:27 »

I want to analyze the band structure and DOS of Cu2O nanowire using ATK_DFT with exchange correlation basis set SGGA_RPBE along with Initial state. While passing through initial state I don't understood that how the user spin should be selected?? The question is that in either cases should we have to take the relative spin for all atoms 1 or any other else too??? If then what relative spin should we have to select for Cu & O in Cu2O? Please  kindly give the reply...............
                     waiting for reply...................
                                    Thnks......................

15

General Questions and Answers / K-poit selection

« on: September 28, 2016, 14:09 »

 I Want to optimize Cu2O transition metal oxide semiconductor nanowire using ATK_VNL (SGGA RPBE).
I feel some what trouble in k point sampling because while ploting the graph of Total energy vs k-points along the growth of wire (z-axis),
the minimum energy curve shows different stable values of k-poits for different structures k=1*1*10 , 1*1*20 ,1*1*30 , 1*1*40  , 1*1*50.........
So, how the k point selection is done? & which value of k-point must be suitable for the optimization as well as whole calculation process for Cu2O nanowire? What is the differece on choosins lesser & higher values of K-poit selection? Please clearify this..................
                          Thanks in Advance...................................