Title of article :
Mechanical properties of CaN, SrN, and BaN compounds by density functional theory
Author/Authors :
Sharifzadeh, Homa Sadat islamic azad university, Qom branch - Department of Physics, ايران , Sharifzadeh, Sima Sadat islamic azad university, Qom branch - Department of Physics, ايران , Kanjouri, Faramarz kharazmi university (university of tarbiat moallem) - Department of Physics, تهران, ايران , Esmailian, Amirhosein islamic azad university, Qom branch - Department of Physics, ايران
Abstract :
Using 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 :
Elastic properties , Density functional theory , First principles calculations
Journal title :
Journal of Theoretical and Applied Physics
Journal title :
Journal of Theoretical and Applied Physics
