Abstract
ABSTRACT The study of lattice mechanical properties of transition metals using pseudopotential is burdensome as the presence of d-band in these metals complicates their electronic structure. The use of pseudopotential for the study of physical properties can be justified if it accounts for the effect of d-band. The local form of the pseudopotentials is widely used to study the physical properties of materials due to their computational simplicity, physical transparency, and transferability to other environments. It is a well-established fact that non-local pseudopotentials should be preferred to the local ones. But, non-local pseudopotentials are proven to be at a higher computational cost. Inspired by such requirements, we, in the present communication, propose a pseudopotential comprising of one non-local (energy-dependent) and another local term in q-space. The non-local (energy-dependent) term accounts for s-p interaction, while the other term is used to account for the effect of s-d hybridisation. The Generalized Pseudopotential Theory (GPT) has been used to formulate the pseudopotential. Further, the pseudopotential has been used to study static binding energy, lattice dynamics, lattice mechanical properties and second-order elastic constants in the long-wavelength limit (q→0) for transition metals γ-Fe (fcc), Co and α-Fe (bcc). Computed results are found to be in good agreement with experimental and other theoretical results, which proves that the proposed pseudopotential itself accounts for the effect of d-band without using additional short-ranged Born–Mayer type potential and effective valency.
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