Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds

Authors

  • B N Anantha Kumar Department of Physics, PES College of Arts, Science and Commerce, PET Research Foundation, Mandya–571401, Karnataka, India.
  • J Mahadeva Department of Physics, PES College of Arts, Science and Commerce, PET Research Foundation, Mandya–571401, Karnataka, India.
  • M B Nandaprakash Department of Physics, Karnataka State Open University, Mukthagangotri, Mysuru–570006, Karnataka, India.
  • G C Bharath Department of Physics, Regional Institute of Education, University of Mysore, Mysuru–570006, Karnataka, India.
  • R Somashekar DOS in Material Science and RIE, University of Mysore, Manasagangotri, Mysuru–570006, Karnataka, India.

DOI:

https://doi.org/10.48165/

Keywords:

GULP, benzene sulfonamide single crystals, Density of Phonon states, atomic electric potential, electric field gradient tensor

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. 

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Published

2022-12-15

Issue

Vol. 41 No. 2 (2022): Bulletin of Pure and Applied Science-Physics (Jul-Dec) 2022

Section

Articles

How to Cite

Computation of Phonon Density of States, Atomic Electrostatic Potential and Electric Field Gradient Tensor Using Single Crystal Data of Six Benzene Sulfonamide Based Compounds . (2022). Bulletin of Pure and Applied Sciences – Physics, 41(2), 45–50. https://doi.org/10.48165/