The structural and mechanical properties of CdN compound: A first principles study


Ateser E., Ozisik H., Colakoglu K., Deligoz E.

COMPUTATIONAL MATERIALS SCIENCE, vol.50, no.11, pp.3208-3212, 2011 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 50 Issue: 11
  • Publication Date: 2011
  • Doi Number: 10.1016/j.commatsci.2011.06.002
  • Journal Name: COMPUTATIONAL MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.3208-3212
  • Keywords: Ab initio calculations, Elastic properties, Mechanical properties, CdN, TRANSITION-METAL MONONITRIDES, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, AB-INITIO, ELASTIC PROPERTIES, ELECTRONIC-PROPERTIES, NITRIDES, CARBIDES

Abstract

First principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized gradient approximations are used for modeling exchange-correlation effects. Our calculations indicate that CuS (B18) structure is energetically the most stable among the considered structures. The some basic physical properties such as lattice parameters, bulk modulus, and second-order elastic constants are calculated. We have also predicted the shear modulus, Young's modulus, Poison's ratio, Debye temperature, and sound velocities. Our structural and some other results are consistent with the available theoretical data. (C) 2011 Elsevier B.V. All rights reserved.