How can I plot real and imaginary susceptibility from KKR-CPA code?

More Peram sreenivasa Reddy's questions See All

How to fix the space group in a doped super cell in VESTA?

Hi, I am working on X2YZ type compound with space group 225. Here i am trying to dope Fe on Y site. For this first i have created primitive cell by using phonopy. By using the same primitive cell...

09 October 2018 6,928 0 View

Ambient conditions in DFT

In DFT calculations ambient conditions will indicate 0 Kelvin temperature and 0 GPa pressure values. Is it correct? Is there any reference for the statement?

05 June 2017 4,369 3 View

Is there any possibility of pressure induced phase transition from tetragonal to cubic and again cubic to tetragonal at further pressures?

Dear Research Gate, Is there any possibility for a system which is tetragonal at ambient condition and have a phase change tetragonal to cubic at high pressures, and as pressure still increases...

11 December 2016 1,144 4 View

Total Energy difference for a system with and without including Spinorbit coupling?

Hi, Is it possible to get a total energy difference for a cubic system around 1 Ry unit with and without including spin-orbit coupling. If any one have references regarding this type please send...

02 March 2016 3,626 2 View

How to convert mj/K^2.gat into mj/K^2.mol ?

Hi, I want to know that how to convert mj/K2.gat into mj/K2.mol. In the case of MgB2 it is given as gamma=2.55 mj/K2.mol = 0.85 mj/K2.gat, where 1mole of MgB2= 1 gram-molecule of MgB2 = 3 gram...

31 December 2014 3,264 0 View

What is the Hubbard U value for Ni element?

I need the Hubbard U value for Ni element. Thank you very much in advance.

04 May 2014 1,495 1 View

How do you install KKR-ASA code and how do you run the examples?

I want to install the KKR-ASA code in my system. In the code folder I have subfolders named bgfm, blas, bstr, lmtolib, lsgf, and spcm. I went into the folder bgfm/source and put make option in my...

02 March 2014 7,352 0 View

What is the difference between metal and intermetallic compounds?

I want to know the exact difference between metallic and intermetallic. And also are all intermetallic compounds metalllic or not? What is the difference between compound and alloy?

01 February 2014 449 10 View

1. If I can quantize the atom using this hyperbolic spiral and classical physics, could nature do the same?

If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...

07 August 2024 5,343 2 View

How are iso-frequency contours plotted?

Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The...

07 August 2024 1,937 1 View

Is changing the medium during the experiment overestimate the results?

I am experimenting with cancer and non-cancer cells in a 12-well plate for 4 days with a seeding density 1*10^4/well, however, I noticed that the control group growth rate slows down on D3. Should...

07 August 2024 2,283 2 View

Is it possible to plot the atom-projected band structure using GPAW?

Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...

07 August 2024 269 3 View

Should I include H atom into C3N5 when i am doing DFT modelling?

Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...

07 August 2024 8,414 2 View

How to use Density Functional Theory to calculate carrier mobilities of solid system?

Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...

04 August 2024 8,894 1 View

¿Are oxygen vacancies in semiconductors capable to change the band gap?

Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...

30 July 2024 8,339 2 View

How can I calculate formation energy using VASP-Ab-initio?

I would like to calculate the formation energy of P2-Na0.67Fe0.5Mn0.5O2 based on DFT, what should I do step by step. Any help would be appreciated. Thanks.

29 July 2024 8,248 2 View

How to explain the different interaction between soluble and insoluble polymer in water?

Hello everyone, I am try to understand the differences interaction between insoluble and soluble polymers in water with metal ions and how theit charge density (of metal ions) affect the interaction.

29 July 2024 6,350 3 View

Hi there, someone has the SeinFit software for windows because I cannot download it?

DOS version.

29 July 2024 6,064 1 View