Abstracts Book - IMRC 2018

• SD2-O026
SIMILARITY OF ELECTRONIC PROPERTIES OF MATERIALS MINED
FROM AN OPEN ACCESS DATABASE
Guillermo Carbajal Franco 1 , Eréndira Rendón Lara 1 , Abigail Vásquez Aguilar 1 , Itzel Abundez
Barrera 1
1 Instituto Tecnológico de Toluca, Division of Graduate Studies and Research, Mexico.
The electronic properties of materials are of great importance due to their direct
relation with optical properties and chemical reactivity; making them a relevant
topic (if not the most) when choosing a material for a specific application. We do
not always know the precise material with the right electronic properties and
composing elements, but we have knowledge of a material with similar
characteristics, or perhaps we know the specific electronic properties we want
in a material for a very specific application, but with a band gap slightly higher
or even lower to some extent. For this regard, we developed a software system
that, by Data Mining (DM), finds materials with similar XRD patterns, which is
related to the electronic properties of the material by means of the Bloch’s
theorem and the Kronig–Penney model. The XRD diagrams were calculated with
data mined the Crystallography Open Database (COD), and the electronic
properties such as band diagram and density of states where calculated by DFT
CASTEP code. In this talk, we present the results given by the software in the
finding of materials similar to CdO, GaAs and CdTe.
Keywords: Electronic Properties, Data Mining, Similarity
Presenting authors email: gcarbajalf@toluca.tecnm.mx