Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds
9.38$
1BN Anantha Kumar, 2J Mahadeva, 3MB Nandaprakash*, 4GC Bharath,
5R Somashekar
Bulletin of Pure and Applied Science
Physics, Vol.41D No.2,
July-December 2022 P.45-50
DOI: 10.5958/2320-3218.2022.00009.4
Original Research Article
Description
Description
Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds
1BN Anantha Kumar, 2J Mahadeva, 3MB Nandaprakash*, 4GC Bharath,
5R Somashekar
Author’s Affiliations:
1,2Department of Physics, PES College of Arts, Science and Commerce, PET Research Foundation, Mandya–571401, Karnataka, India.
3Department of Physics, Karnataka State Open University, Mukthagangotri, Mysuru–570006, Karnataka, India.
4Department of Physics, Regional Institute of Education, University of Mysore, Mysuru–570006, Karnataka, India.
5DOS in Material Science and RIE, University of Mysore, Manasagangotri, Mysuru–570006, Karnataka, India.
*Corresponding author:
MB Nandaprakash
Department of Physics, Karnataka State Open University, Mukthagangotri, Mysuru–570006, Karnataka, India.
E-mail:Â nandaprakash_mb@rediffmail.com
How to cite this article: Anantha Kumar BN, Mahadeva J, Nandaprakash MB, Bharath GC, Somashekar R. Â (2022). Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds. Bulletin of Pure and Applied Sciences- Physics, 41D (2), 45-50.
Received on 13.03.2022
Revised on 03.06.2022
Accepted on 05.08.2022
Published on 15.12.2022
Abstract
Molecular dynamic study of benzene sulfonamide based compounds was carried out to compute several properties like phonon density of states, atomic electric potential and electric field gradient tensor components and then compared. This work establishes the correlation between physical properties and the quantity of carbon atoms in a molecule. The GULP program was used to do all the calculations and reported single crystal data.
KEYWORDS:
GULP; benzene sulfonamide single crystals; Density of Phonon states; atomic electric potential; electric field gradient tensor
