Journal of New Technology and Materials
Volume 4, Numéro 1, Pages 143-146
2014-06-30
Theoretical Approach By The Adf-band Of Electronic Properties In Oxides. Part I: Zno
Authors : Boudjada Fahima . Chorfi Hocine . Djebli Abdelghani .
Abstract
The ADF-Band (Amesterdam Density Fonctional), based on the Density Functional Theory (DFT), which is one of the most common methods used in ab-initio calculations in periodic systems such as polymers, thin films and crystals. Modeling of crystalline oxides state, at the nanoscale, through optimization of the crystalline structure. Computational calculation by the ADF-Band provides the opportunity to confirm the crystal structure and determine their electronic properties such as: the Energy gap (Eg), the Fermi level (EF), the structure of the bands in the first Brillouin zone, the character and the nature of(B.C) , (B.V) bands and the charge transfer in the oxides .
Keywords
ADF-Band,Energy gap,Fermi level,optimization,electronic bands,chargestransfer
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