Peram sreenivasa Reddy

9 Questions 4 Answers 0 Followers

Questions related from Peram sreenivasa Reddy

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...

10 October 2018 6,883 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?

06 June 2017 4,346 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...

12 December 2016 1,100 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...

03 March 2016 3,582 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...

01 January 2015 3,230 0 View

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

Hi, Is there any body working on Fermi surface nesting and charge density waves? I have small confusion while plotting the real and imaginary parts of susceptibility. Thank you very much in advance.

12 December 2014 8,265 2 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.

05 May 2014 1,450 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...

03 March 2014 7,317 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?

02 February 2014 403 10 View