Mechanical properties of CaN, SrN, and BaN compounds by density functional theory

Authors

Abstract

AbstractUsing density functional theory, a systematic study of the elastic properties of CaN, SrN, and BaN compounds is performed. As a result, the optimized lattice parameters and independent elastic constants are calculated within the generalized gradient approximation. We have also derived bulk and shear moduli, Young’s moduli, Poisson’s ratio, and brittle/ductile behavior for CaN, SrN, and BaN. The estimated anisotropy parameter, A, shows that SrN has higher degree of elastic isotropy in comparison to CaN and BaN.

Keywords

• Density functional theory
• Elastic properties
• First principles calculations