The Study of Lattice Dynamics and Dynamical Elastic Constants for Calcium (Ca) and Strontium (Sr) in bcc Phase Using Pseudopotential Approach

Authors Reshma Nair1, Priyank Kumar2 , N.K. Bhatt3 , P.R. Vyas1 , V.B. Gohel1

1Department of Physics, School of Science, Gujarat University, Ahmedabad 380009, Gujarat, India

2Department of Science & Humanities, Government Polytechnic, Dahod 389151, Gujarat, India

3Department of Physics, M K Bhavnagar University, Bhavnagar 364001, Gujarat, India

Issue Volume 12, Year 2020, Number 2
Dates Received 15 February 2020; revised manuscript received 15 April 2020; published online 25 April 2020
Citation Reshma Nair, Priyank Kumar, et al., J. Nano- Electron. Phys. 12 No 2, 02022 (2020)
PACS Number(s) 02.70. – c, 61.43.Dq, 83.10.Rs
Keywords Lattice dynamics, bcc phase, Pseudopotential (15) , Dynamical elastic constants.

Pseudopotential methods have been used successfully to understand static, dynamical and transport properties with good degree of agreement in condensed matter physics. In the present communication, we have investigated lattice dynamics of Ca and Sr in bcc phase using local pseudopotential due to George et al. The pseudopotential contains two parameters rc and which are determined from zero pressure condition. The computed results of phonon frequencies are in good agreement with experimental finding and maximum deviation for both the metals are about 10 % with experimental findings. Further, we have computed dynamical elastic constants (C11, C12 and C44) and bulk moduli (B) which are also comparable with experimental results and other theoretical results. Success of present study reveals that both metals behave as a simple metal rather than early transition metals and extra term for the inclusion of s-d hybridization is not required.

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