Phonon spectrum and dynamical elastic constants of alkaline earth metal barium

• Main Authors: Patel, Hiral, Kumar, Priyank, Bhatt, Nisarg K., Vyas, Pulastya R., Gohel, Vinod B.
• Format: Conference Proceeding
• Language: English
• Subjects: Alkaline earth metals; Barium; Binding energy; Bulk modulus; Dispersion curve analysis; Earth; Elastic properties; Lattice parameters; Modulus of elasticity; Phonons; Physical properties; Poisson's ratio; Shear modulus; Transition metals
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0001324

It is well known fact that sp-d hybridization along with substantial occupation of d band in divalent heavy alkaline earth metal barium is an important factor in the theoretical study of its physical properties. In the present communication, a local form of the pseudopotential has been used to examine volume variation of binding energy, equilibrium lattice constant-R0 and binding energy-E, interatomic potential-V(r), dynamical elastic constants (C11, C12 C44), shear modulus-C′, bulk modulus-B, Poisson ratio-σ and phonon dispersion curves in symmetry directions of barium in bcc phase. It is found that results obtained in the present study agree well with reported experimental as well as other theoretical results. Such success of presently used approach reveals that the local form of the pseudopotential used in this study is capable to account sp-d hybridization without using any extra form of the Born-Mayer type repulsive potential. Further, the local pseudopotential used in the present study also describes d-occupation of electron and hence may be extended to investigate lattice mechanical as well as other physical properties of remaining alkaline earth and transition metals.