126
Views
20
CrossRef citations to date
0
Altmetric
Original Articles

First-principles investigations on structural and elastic properties of CaX (X=S, Se and Te) under high pressure

, , , , &
Pages 310-317 | Received 19 Jan 2010, Accepted 12 Mar 2010, Published online: 02 Jun 2010

References

  • Zimmer , H. G. , Winzen , H. and Syassen , K. 1985 . High-pressure phase transitions in CaTe and SrTe . Phys. Rev. B , 32 : 4066 – 4070 .
  • Luo , H. , Greene , R. G. , Ghandehari , K. , Li , T. and Ruoff , A. L. 1994 . Structural phase transformations and the equations of state of calcium chalcogenides at high pressure . Phys. Rev. B , 50 : 16232 – 16237 .
  • Khenata , R. , Sahnoun , M. , Baltache , H. , Rerat , M. , Rached , D. , Driz , M. and Bouhafs , B. 2006 . Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study . Phys. B , 371 : 12 – 19 .
  • Chen , Z. J. , Xiao , H. Y. and Zu , X. T. 2007 . Structural and electronic properties of CaS crystal: A density functional theory investigation . Phys. B , 391 : 193 – 198 .
  • Jha , P. K. and Sanyal , S. P. 1999 . Structural phase transformation and equations of state of calcium chalcogenides at high pressure . Phys. Stat. Sol. (B) , 212 : 241 – 246 .
  • Charifi , Z. , Baaziz , H. , El Haj Hassan , F. and Bouarissa , N. 2005 . High pressure study of structural and electronic properties of calcium chalcogenides . J. Phys. Condens. Matter , 17 : 4083 – 4092 .
  • Segall , M. D. , Lindan , P. L.D. , Probert , M. J. , Pickard , C. J. , Hasnip , P. J. , Clark , S. J. and Payne , M. C. 2002 . First-principles simulation: Ideas, illustrations and the CASTEP code . J. Phys. Condens. Matter , 14 : 2717 – 2744 .
  • Perdew , J. P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 : 3865 – 3868 .
  • Francis , G. P. and Payne , M. C. 1990 . Finite basis set corrections to total energy pseudopotential calculations . J. Phys. Condens. Matter , 2 : 4395 – 4404 .
  • Birch , F. 1978 . Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high-pressures and 300 degrees K . J. Geophys. Res. , 83 : 1257 – 1268 .
  • Ma , Y. M. , Eremets , M. , Oganov , A. R. , Xie , Y. , Trojan , I. , Medvedev , S. , Lyakhov , A. O. , Vallle , M. and Prakapenka , V. 2009 . Transparent dense sodium . Nature , 458 : 182 – 185 .
  • Ma , Y. M. , Oganov , A. R. , Li , Z. W. , Xie , Y. and Kotakoski , J. 2009 . Novel high pressure structures of polymeric nitrogen . Phys. Rev. Lett. , 102 : 065501-1 – 4 .
  • Gokoglu , G. 2008 . First principles study of barium chalcogenides . J. Phys. Chem. Solids , 69 : 2924 – 2927 .
  • Varshney , D. , Kaurav , N. , Kinge , R. and Singh , R. K. 2007 . B1–B2 structural phase transition and elastic properties of UX (X = S, Se, and Te) compounds at high pressure . J. Phys. Condens. Matter , 19 : 236204-1 – 15 .
  • Mayer , B. , Anton , H. , Bott , E. , Methfessel , M. , Sticht , J. and Schmidt , P. C. 2003 . Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases . Intermetallics , 11 : 23 – 32 .
  • Lin , Y. O. , Colakoglu , K. , Deligoz , E. and Ozisik , H. 2008 . The first-principles study on the LaN . Mater. Chem. Phys. , 108 : 120 – 123 .
  • Sun , Z. , Li , S. and Schneide , J. M. 2004 . Calculated elastic properties of M AlC (M=Ti, V, Cr, Nb and Ta) . Solid State Commun. , 129 : 589 – 592 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.