Calculation of Elastic Constants of $\gamma Ce$

TL;DR

This paper presents a self-consistent calculation of the elastic constants of gamma cerium using the FP-APW+lo method and GGA, introducing a deformation technique to simplify the computation.

Contribution

It introduces a novel deformation method transforming fcc to bct structure to facilitate elastic constant calculations of gamma cerium.

Findings

Calculated elastic constants of gamma Ce.

Validated the deformation approach for simplifying calculations.

Provided insights into the elastic properties of gamma Ce.

Abstract

In this paper we calculated the elastic constants of $\gamma Ce$. The calculations were performed self-consistently using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. We used the generalized gradient approximation (GGA) to calculate the exchange-correlation energy. The elastic constants were obtained from the second order derivatives of energy with respect to lattice parameters. In this work we introduced a method to impose a deformation to the primary structure to simplify our calculations changing an fcc structure to bct.