TY - EJOUR
PY - 2023
DA - November
TI - Mechanical properties of CaN, SrN, and BaN compounds by density functional theory
T2 - Journal of Theoretical and Applied Physics
VL - 7
L1 - https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/mechanical-properties-of-can-srn-and-ban-compounds-by-density-functional-theory/
DO - 10.1186/2251-7235-7-16
N2 - 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.
IS - 1
PB - OICC Press
KW - Density functional theory, Elastic properties, First principles calculations 
EN -