10.1186/2251-7235-7-16

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

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  • OICC Press Authors*1,
  1. Various OICC Press Authors

Published in Issue 2023-11-17

How to Cite

1.
Press Authors O. Mechanical properties of CaN, SrN, and BaN compounds by density functional theory. J Theor Appl phys. 2023 Nov. 17;7(1). Available from: https://oiccpress.com/jtap/article/view/2116
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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, Youngâs moduli, Poissonâs 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
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