Journal of Materials Science

, Volume 48, Issue 15, pp 5157–5162 | Cite as

Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal

  • A. H. Reshak
  • H. Kamarudin
  • I. V. Kityk
  • S. Auluck


A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were performed. The exchange and correlation potential was described within a framework of the local density approximation (LDA) by Ceperley-Alder and gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy. In addition, we have used Engel–Vosko generalized gradient approximation (EV-GGA) and the modified Becke–Johnson potential (mBJ) for the electronic crystal structure, bonding properties, electron charge density calculations. There is systematically increasing in the energy gap from 2.25 eV (LDA), 2.34 eV (GGA), 2.50 eV (EV-GGA), 2.96 eV (mBJ). Our calculations show that this crystal possess direct energy gap. Furthermore, the electronic charge density space distribution contours in the (1 1 0) crystallographic plane clarifies the nature of chemical bonding.


Local Density Approximation Electronic Band Structure Valence Band Maximum Conduction Band Minimum Full Potential Linearize Augmented Plane Wave 
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.



This study was supported from the institutional research concept of the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the grant No. 152/2010/Z of the Grant Agency of the University of South Bohemia. The School of Materials Engineering, University Malaysia Perlis (UniMAP), Perlis, Malaysia. S.A. thanks Council of Scientific and Industrial Research (CSIR) - National Physical Laboratory for financial support.


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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • A. H. Reshak
    • 1
    • 2
  • H. Kamarudin
    • 2
  • I. V. Kityk
    • 3
  • S. Auluck
    • 4
  1. 1.Institute of Complex Systems, FFPW, CENAKVAUniversity of South Bohemia in CBNove HradyCzech Republic
  2. 2.School of Material EngineeringMalaysia University of PerlisKangarMalaysia
  3. 3.Electrical Engineering DepartmentTechnological University of CzestochowaCzestochowaPoland
  4. 4.Council of Scientific and Industrial Research - National Physical LaboratoryNew DelhiIndia

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