Mechanical properties of CaN, SrN, and BaN compounds by density functional theory
الموضوعات : Journal of Theoretical and Applied Physics
Homa Sadat Sharifzadeh
1
(Department of Physics, Islamic Azad University)
Sima Sadat Sharifzadeh
2
(Department of Physics, Islamic Azad University)
Faramarz Kanjouri
3
(Department of Physics, Kharazmi University)
Amirhosein Esmailian
4
(Department of Physics, Islamic Azad University)
الکلمات المفتاحية: Elastic properties, Density functional theory, First principles calculations,
ملخص المقالة :
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.
