M. Chaitanya Varma

7 Questions 29 Answers 0 Followers

Questions related from M. Chaitanya Varma

How to calculate elastic stiffness constants using force constant (FTIR), lattice parameters and density for tetragonal or orthorhombic materials?

For cubic materials there are many reports regarding the calculation of Y, B, G and v using force constant for FTIR peaks, lattice constant and density of the samples. [Elastic study and optical...

14 July 2021 5,675 1 View

How to predict point group of a molecule?

If a molecule structure is downloaded from chemspider or pubchem, then how to identify point group to do DFT calculations? Since the identification of point group is very important during the...

30 June 2017 1,897 1 View

How to do deconvolution of peaks of XPS (X ray Photoelectron spectra)?

There are many softwares available, but can I know how to analyze XPS using origin or qtiplot etc plotting software?

02 February 2017 2,815 3 View

How to calculate Hubbard U parameter for different atoms in a given compound?

I am using Quantum espresso, I would like to know about calculating Hubbard U parameter using ACBN0 scheme for different atoms in a compound. since the selection of correct U and J parameter are...

04 February 2016 5,281 3 View

Is there any method to improve the magnetic moment calculation using quantum espresso?

when i run the following code - Ni0.5Zn0.5Fe2O4 ferrite, i am getting 0.07bohr magnetons. please let me know where i was doing wrong. &CONTROL calculation = 'scf' , restart_mode =...

29 November 2015 8,898 1 View

Can we implement a plane wave approach or LAPW in GAMESS (US)?

Since these are being implemented in ABINIT or CP2K for materials science problems, I would like to know the possibility of using the same with GAMESS.

21 April 2014 2,331 1 View

Can we say that electric field distribution of atoms/ions/molecules is one of the factors for formation of different crystalline structures?

Is there is any experimental technique to find such effects

01 March 2014 6,771 3 View