Lattice Mechanical Properties of Alkaline Earth Metals Calcium and Strontium

Автор(ы) H. Patel1, P. Kumar2, N.K. Bhatt3, P.R. Vyas4, V.B. Gohel4
Принадлежность

1Department of Physics, Ahmedabad Institute of Technology, Ahmedabad 380 060, Gujarat, India

2Department of Science & Humanities, Government Polytechnic, Gandhinagar 382 024, Gujarat, India

3Department of Physics, M K Bhavanagar University, Bhavanagar 364 001, Gujarat, India

4Department of Physics, School of Science, Gujarat University, Ahmedabad 380 009, Gujarat, India

Е-mail
Выпуск Том 11, Год 2019, Номер 2
Даты Получено 23 декабря 2018; в отредактированной форме 08 апреля 2019; опубликовано online 15 апреля 2019
Ссылка H. Patel, P. Kumar, N.K. Bhatt, et al., J. Nano- Electron. Phys. 11 No 2, 02018 (2019)
DOI https://doi.org/10.21272/jnep.11(2).02018
PACS Number(s) 71.20.Dg
Ключевые слова Pseudopotential (9) , Alkaline earth metals, Lattice dynamics, Lattice mechanical properties.
Аннотация

Application of pseudopotential theory is challenging in the theoretical study of lattice mechanical properties of heavy alkaline earth metals, in which sp-d hybridization plays an important role as d-bands of these metals are very close to Fermi level. A local form of the pseudopotential due to George et al. has been used in the present study to compute the equilibrium lattice constant, binding energy, phonon dispersion curves in symmetry directions, interatomic potential, mode Gruneisen parameter, dynamical elastic constants, shear modulus, bulk modulus, phonon density of states, specific heat at constant pressure, isothermal bulk modulus, Debye Waller factor, mean square displacement, Debye temperature, Cauchy ratio, Poisson ratio, Young’s modulus and propagation velocities of elastic waves in symmetry directions of alkaline earth metals Ca and Sr. Computed results of these physical properties are compared with available experimental results and found to be in good agreement. Such capability of presently used local pseudopotential suggests that the pseudopotential itself accounts s-p-d hybridization in alkaline earth metals Ca and Sr without introducing a short range Born-Mayer like repulsive potential.

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