BAND STRUCTURE CALCULATION OF Mg2Mn3O8
USING MATLAB
B.Tech pre-data presentation
By
OMOTOSHO MAHMUD AYOOLA
201105
OLOJEDE PROMISE IYANUOLUWA
Supervised by: Dr. O. AKINRINOLA.
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INTRODUCTION
Magnesium Dimanganese Octaxide
(Mg2Mn₃O₈) is a complex transition
metal oxide that exhibits interesting
electronic and magnetic properties due
to the presence of manganese ions in
different oxidation states. These
properties make MgMn₃O₈ a candidate
for applications in catalysis, energy
storage, and spintronic devices. 2
STATEMENT OF PROBLEM
Despite the efforts in recent years to extend the production and coverage of
renewable energy sources, fossil fuels (mainly oil, coal and natural gas) still account
for over 84 % of world’s major energy consumption. Renewable energy sources,
although more promising in sustainability in the long term, are confronted by
challenges in energy conversion and storage. On the contrary, fossil fuels have
physical forms that grant them convenient transportation and storage.
Hence, Manganese oxides and manganese-containing oxides have been widely
studied as potential candidate for such applications due to some desirable
characteristics.
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AIM AND OBJECTIVES
AIM
The aim of this research is to calculate the band structure
of Magnesium dimanganese octaoxide (Mg2Mn₃O₈) using
MATLAB
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AIM AND OBJECTIVES
OBJECTIVES
The specific objectives are to:
• Explore, calculate and interpret the band structure, density of states
and other relevant properties.
• Validate calculations with existing experimental data.
• Investigate materials uses in energy storage as optoelectronics.
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Literature Review
OVERVIEW OF BAND THEORY
Band theory, in solid-state physics, theoretical model describing the states
of electrons, in solid materials, that can have values of energy only within certain
specific ranges. The behaviour of an electron in a solid (and hence its energy) is
related to the behaviour of all other particles around it. This is in direct contrast to
the behaviour of an electron in free space where it may have any specified energy.
The ranges of allowed energies of electrons in a solid are called allowed bands.
Certain ranges of energies between two such allowed bands are called forbidden
bands—i.e., electrons within the solid may not possess these energies. The band
theory accounts for many of the electrical and thermal properties of solids and forms
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the basis of the technology of solid-state electronics.
METHODOLOGY
MATERIALS
The MATLAB is the tool which is used to
perform mathematical complex
computations. In this MATLAB simplified C
is used as the programming language. The
MATLAB has various inbuilt toolboxes and
these toolboxes are mathematical toolbox,
drag, and drop based GUI, Image
processing, Neural networks.
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METHODOLOGY CONT’D
MATERIALS
Density Functional Theory (DFT) is a
quantum mechanical method that
calculates the electronic structure of a
material by solving for the electron density
instead of the many-body wavefunction,
enabling efficient prediction of properties
like band structure, magnetism, and optical
behavior.
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METHODOLOGY CONT’D
METHODS
In Density Functional Theory (DFT) calculations, the band structure data (energy
eigenvalues vs. k-points) is usually obtained from specialized software like VASP,
Quantum ESPRESSO, or WIEN2k.
After performing the DFT band structure calculation, the results (k-points and
corresponding energy values) is transformed into a readable format (i.e. excel). The
data is formatted into a table where the first column contains the k-point values
along the high-symmetry path in the Brillouin zone and the subsequent columns
contain the energy values (in eV) for each electronic band at those k-points.
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METHODOLOGY CONT’D
METHODS
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THANK YOU
