The European Physical Journal B

, Volume 74, Issue 3, pp 303–308 | Cite as

Mechanical and chemical bonding properties of ground state BeH2

  • B.-T. Wang
  • P. Zhang
  • H.-L. Shi
  • B. Sun
  • W.-D. Li
Solid State and Materials


The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio υ are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.


Elastic Constant Bulk Modulus Valence Band Maximum Independent Elastic Constant Calculated Elastic Constant 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. D.A. Armstrong, J. Jamieson, P.G. Perkins, Theor. Chim. Acta. 51, 163 (1979) Google Scholar
  2. G.S. Smith, Q.C. Johnson, D.K. Smith, D.E. Cox, R.L. Snyder, R.S. Zhou, Solid State Commun. 67, 491 (1988) Google Scholar
  3. P. Vajeeston, P. Ravindran, A. Kjekshus, H. Fjellvåg, Appl. Phys. Lett. 84, 34 (2004) Google Scholar
  4. U. Hantsch, B. Winkler, V. Milman, Chem. Phys. Lett. 378, 343 (2003) Google Scholar
  5. S. Lebègue, C.M. Araújo, O. Eriksson, B. Arnaud, M. Alouani, R. Ahuja, J. Phys.: Condens. Matter 19, 036223 (2007) Google Scholar
  6. M. Ahart, J.L. Yarger, K.M. Lantzky, S. Nakano, H. Mao, R.J. Hemley, J. Chem. Phys. 124, 014502 (2006) Google Scholar
  7. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996) Google Scholar
  8. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994) Google Scholar
  9. J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996) Google Scholar
  10. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1972) Google Scholar
  11. J.F. Nye, Physical Properties of Crystals (Clarendon Press, Oxford, 1985) Google Scholar
  12. Intermetallic Compounds: Principles and Practice, Vol. I: Principles, edited by J.H. Westbrook, R.L. Fleischer (Wiley, London, 1995), Chap. 9, p. 195 Google Scholar
  13. W. Voigt, Lehrburch der Kristallphysik (Teubner, Leipzig, 1928) Google Scholar
  14. A. Reuss, Z. Angew, Math. Mech. 9, 49 (1929) Google Scholar
  15. R. Hill, Proc. Phys. Soc. London 65, 349 (1952) Google Scholar
  16. J.P. Watt, J. Appl. Phys. 50, 6290 (1979) Google Scholar
  17. P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, O. Eriksson, J. Appl. Phys. 84, 4891 (1998) Google Scholar
  18. R. Yu, P.K. Lam, Phys. Rev. B 37, 8730 (1988) Google Scholar
  19. B. Pfrommer, C. Elsässer, M. Fähnle, Phys. Rev. B 50, 5089 (1994) Google Scholar
  20. R.S. Lakes, Nature (London) 358, 713 (1992) Google Scholar
  21. P. Vajeeston, P. Ravindran, A. Kjekshus, H. Fjellvåg, Phys. Rev. Lett. 89, 175506 (2002) Google Scholar
  22. C.J. Pickard, R.J. Needs, Phys. Rev. B 81, 014106 (2010) Google Scholar
  23. R.F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990) Google Scholar
  24. W. Tang, E. Sanville, G. Henkelman, J. Phys.: Condens. Matter 21, 084204 (2009) Google Scholar
  25. T. Noritake, M. Aoki, S. Towata, Y. Seno, Y. Hirose, E. Nishibori, M. Takata, M. Sakata, Appl. Phys. Lett. 81, 2008 (2002) Google Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010

Authors and Affiliations

  • B.-T. Wang
    • 1
    • 2
  • P. Zhang
    • 2
  • H.-L. Shi
    • 2
    • 3
  • B. Sun
    • 2
  • W.-D. Li
    • 1
  1. 1.Institute of Theoretical Physics and Department of Physics, Shanxi UniversityTaiyuanP.R. China
  2. 2.LCP, Institute of Applied Physics and Computational MathematicsBeijingP.R. China
  3. 3.SKLSM, Institute of Semiconductors, Chinese Academy of SciencesBeijingP.R. China

Personalised recommendations