Density Functional Theory Study of Structural and Electronic Properties of Group V Transition Metal Carbides

  • Jameson Maibam Department of Physics, Assam University, Silchar-788011, Assam, India.
  • Kh. Kabita Department of Physics, Assam University, Silchar-788011, Assam, India.
  • B. Indrajit Sharma Department of Physics, Assam University, Silchar-788011, Assam, India.
  • Dineshchandra Haobijam School of Computational and Integrative Sciences, JNU, New Delhi 110067, India
  • R.K. Brojen School of Computational and Integrative Sciences, JNU, New Delhi 110067, India
  • R.K. Thapa Department of Physics, Mizoram University, Tanhril, Aizawl-796 009, India
Keywords: Density functional theory, energy band diagram, elastic constants

Abstract

The structural and electronic properties of group V transition metalcarbides: VC, NbC and TaC are studied using density functional theory with generalized gradient approximation for the exchange and correlation potential. Lattice constants, bulk moduli, elastic constants, energy band diagrams, density of states of the carbides are reported and their trends are discussed. From the band diagrams, the band separation, zone-centre d band splitting, non metal p and s band splitting, width of 2p band, and 4d band explains the insight of electronic structure of these compounds.

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Published
2016-02-08
How to Cite
Jameson Maibam, Kh. Kabita, B. Indrajit Sharma, Dineshchandra Haobijam, R.K. Brojen, & R.K. Thapa. (2016). Density Functional Theory Study of Structural and Electronic Properties of Group V Transition Metal Carbides . Journal of Nuclear Physics, Material Sciences, Radiation and Applications, 3(2), 157-164. https://doi.org/10.15415/jnp.2016.32017
Section
Articles