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### Messages - Om Prakash Upadhyay

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1
##### General Questions and Answers / Re: Optimization geometry at different electron temperature
« on: February 18, 2017, 04:23 »
Actually what is the difference between electron temperature, atomic temperature and room temperature?

2
##### General Questions and Answers / Re: Electron temperature
« on: February 10, 2017, 11:46 »
But actually what I found that, when I increase the electron temperature in Cu2O nanowie, it is observed that the nanowire which shows hal fmetallic nature at 300K ,  shows matallic nature above 2000K (depending on diameter) rather half metallic. What is the main reason behind it???

3
##### General Questions and Answers / Re: Electron temperature
« on: February 7, 2017, 17:19 »
If we increase the electron temperature then can we say that it is temperature dependent calculations?

4
##### 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?

5
##### 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.

6
##### General Questions and Answers / Re: Curie temperature
« on: November 28, 2016, 06:58 »
Its ok,  but I am working on ATK-DFT 2011.8.2. I am deciding to ploting a curve of temperature vs magnetic moment (magnetization) obtained from mulliken population which goes on decreasing , attain constant value about zero (critical temperature)(ferromagnetic material turned to paramagnetic) and then give negative value. Either this method is valid for DFT calculation or not?

7
##### 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.......

8
##### General Questions and Answers / Re: Spin Orientation
« on: November 23, 2016, 11:00 »
On the way of investigating the Cu2O nanowire, I calculate its magnetic moment by mulliken population using SGGA-RPBE.
Now I want to clearify either it is ferromagnetic or ferrimagnetic on the basis of spin orientation.
Please reply me that either we can identify this from mulliken population analysis or not?
If we can, then please consult me that how can we identify.
I have attached a py file to calculate mulliken population  of Cu2O nanowire as ballow.

9
##### 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?

10
##### General Questions and Answers / Re: DFT for Magnetism
« on: November 15, 2016, 12:31 »
how can we perform  the calculations for the ferromagnetic and antiferromagnetic configurations?
For example for SnMnCrO2.........

11
##### 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?

12
##### General Questions and Answers / Re: Magnetism
« on: November 12, 2016, 12:26 »
Yes I did and found different value of magnetic moment (some are same) of each atom by the mulliken charge population (the spin-up charge - the spin-down charge). The total magnetic moment is about 6ยต. What does it mean?  either it is ferromagnetic or ferrimagnetic?
What is the main clue behind it to understand? Please clearify the result.........

13
##### General Questions and Answers / Re: Magnetism
« on: November 12, 2016, 06:52 »
According your reply 'zh',either we have to see iitial state of copper on mulliken population or any other else?
I have attached mullike population file as below.

14
##### General Questions and Answers / Re: Magnetism
« on: November 11, 2016, 13:21 »
please, clearyfy me that haw can we identify ferromagnetic or ferrimagnetic behaviour??
The .py file is attached as below

15
##### General Questions and Answers / Magnetism
« on: November 11, 2016, 06:22 »
Hello.......
how ca we examine ferromagnetic and ferrimagnetic material  from ATK-DFT.