Mechanical properties of CaN, SrN, and BaN compounds by density functional theory
محورهای موضوعی : Journal of Theoretical and Applied PhysicsHoma Sadat Sharifzadeh 1 , Sima Sadat Sharifzadeh 2 , Faramarz Kanjouri 3 , Amirhosein Esmailian 4
1 - Department of Physics, Islamic Azad University
2 - Department of Physics, Islamic Azad University
3 - Department of Physics, Kharazmi University
4 - Department of Physics, Islamic Azad University
کلید واژه: Elastic properties, Density functional theory, First principles calculations,
چکیده مقاله :
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.
