Investigation of structural and electronic properties of cubic phase of ReO3 by using ab-initio method

Document Type : Research Paper

Authors

1 shahid chamran.

2 shahidchamran

Abstract

 In this paper, structural properties such as lattice constant, bulk module, compressibility and volume optimization of ReO3compound have been investigated. Calculations have been performed by Full-Potential Linear Approximation Plane Wave in Density Functional Theory framework with WIEN2k package. The results show that the energy band have been connected with Fermi level in several points, which is an evidence for metallic properties, and also the results shown the contribution of different   orbitals related to its atoms gives an strong overlap between 5d orbitals of Re and 2p orbitals of O, in the vicinity of the Fermi level, which emphasizes that the metallic properties are in a good agreement with experimental and theoretical results of the others.

Keywords

References

[1] L. F. Matthesiss; “Band Structure and Fermi Surface of ReO3”; Phys. Rev. 181, No. 3 (1969) 987–1000.
[2] M. G. Stachiotti, F. Cora,  C. R. A. Catlow, and C. O. Rodriguez;  “First-principles investigation of ReO3sand related oxides”; Phys. Rev. B. 55 (1997) 7508–7514.
[3] M. Methfessel; “Elastic constants and phonon frequencies of Si calculated by a fast full-potential linear-muffin-tin-orbital method”; Phys. Rev. B 38 (1988) 1537.
[4] J. E. Jogensen ,  J. D. Jogensen, B. Batlogg ,  J. P. Remeika, and J. D. Axe; “Order parameter and critical exponent for the pressure-induced phase transitions in ReO3”; Phys. Rev. B 33 (1986) 4793–4798.
[5] T. Chatterji, P. F. Henry, R. Mittal, and S. L. Chaplot; Phys. Rev. B 78 (2008) 134105.
[6] E. S. Bozin, T. Chatterji, and S. J. L. Billinge; Phys. Rev. B 86 (2012) 094110.
[7] F. S. Razavi, Z. Altaounian, and W. R. Datars; Solid State Commun. 28 (1978) 217.
[8] P. Blaha and K. Schwarz; “WIEN2k, Vienna University of Technology”; Austria (2009)
[9] J. E. Jørgensen, W. G. Marshall, R. I. Smith, J. Staun Olsen, and L. Gerward; “High-pressure neutron powder diffraction study of the Im3 phase of ReO3”; J. Appl. Cryst. 37 (2004) 857.
[10] H. Salehi; India Journal of Physics 80, No.12 (2006) 1167-1246.
[11] T. Chatterji and G.J. McIntyre; Solid State Commun. 139 (2006) 12-15.

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History

  • Receive Date: 05 January 2015
  • Revise Date: 08 August 2015
  • Accept Date: 12 August 2014

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