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Delley, B. (2000) From Molecules to Solids with DMol3. Journal of Chemical Physics, 113, 7756-7764.
https://doi.org/10.1063/1.1316015

has been cited by the following article:

  • TITLE: Electronic Properties of NbSe2 over Graphene: A Meticulous Theoretical Analysis

    AUTHORS: Donald Homero Galvan, Joel Antúnez-García, Sergio Fuentes Moyado

    KEYWORDS: Density Functional Theory, Armchair, Chiral, Zig-Zag, Energy Bands

    JOURNAL NAME: Open Access Library Journal, Vol.4 No.5, May 11, 2017

    ABSTRACT: This investigation deals with a consensus electronic property analyses, for NbSe2 over graphene using Density Functional Theory. Depending on how you construct your initial system under investigation, either starting with Armchair, Chiral or Zig-zag for a graphene layer, final different results for the electronic properties should be anticipated. It is critical to take in consideration the brim edges effect in the initial conditions because different final results will be obtained. Energy bands and charge density profiles will be presented for each case under study. For pristine graphene Eg (forbidden energy gap between the Valence and Conduction bands) of 0.24 eV (Armchair), 0.19 eV (Chiral) and 0.13 eV (Zig-zag) were obtained respectively. In addition, defect on the structure (vacany defect) was considered, in order to simulate a real scenario which could be compared to an experimental result while constructing graphene-defect-NbSe2 system. To our knowledge, this is the first time that such a kind of investigation is presented.