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Van der Waals three-body force shell model (VTSM) for the Lattice dynamical studies of Potassium fluoride

U. C. SRIVASTAVA1,* , K. S.UPADHYAYA2

Affiliation

  1. Department of Physics, Amity University, Sector-125, Noida –201301, U.P, India
  2. Department of Physics, Nehru Gram Bharti University, Allahabad, India

Abstract

The vander Waals three–body force shell model (VTSM) has been developed by modifying the three –body force shell model (TSM) for the Lattice dynamic of ionic crystals with (NaCl) structure. This model includes van der Waals interactions (VWI) and three-body interactions (TBI) in the framework of rigid shell model (RSM). In fact the present model (VTSM) has revealed much better descriptions of dynamical properties of KF behaviour of potassium floride has been investigated theoretically by using van der Waals three-body force shell model (VTSM).A comparative study of the dynamical behaviour of KF has also been done between the present model (VTSM). Good agreement has been observed between the theoretical and experimental results, which give confidence that it is an appropriate model for the complete description of ionic crystals with NaCl structure.

Keywords

Phonons, Van der Waal’s model, Debye temperature, Combined density curve, Raman spectra.

Citation

U. C. SRIVASTAVA, K. S.UPADHYAYA, Van der Waals three-body force shell model (VTSM) for the Lattice dynamical studies of Potassium fluoride, Optoelectronics and Advanced Materials - Rapid Communications, 4, 9, September 2010, pp.1336-1341 (2010).

Submitted at: May 14, 2010

Accepted at: Sept. 15, 2010