Roadmap of Theoretical research

1. Structural properties:
Lattice structure is usually used in lightweight structure design to minimize material loss and energy
consumption in the manufacturing process. Energy, material, and time of manufacturing process can
be saved effectively by designing and optimizing the lattice structure. The mechanical properties of
lattice structure are the fundamental aspects for the design of lattices. Only when the lattice
structure with good mechanical properties is designed, it will be more widely used in various
industries. For example, the fatigue behaviour of lattice structure, is frequently investigated. By
controlling and designing the unit cell shape, surface properties, post treatment and graded
porosity, the fatigue behaviour can be significantly improved, which may guarantee the long-term
application. Therefore, the premise of designing lattice structure is to consider its application field
and performance, which is the basis of designing lattice structure and determines the application
period of lattice structure.

a. Volume optimization:
Volume optimization is a common computational technique used in materials science to find the
optimal lattice constant of a crystal structure. This process involves systematically varying the
volume of a unit cell while keeping the shape and symmetry of the cell constant. By calculating the
total energy of the crystal structure for different volumes, researchers can determine the lattice
constant at which the crystal is most stable.

Here are the basic steps involved in volume optimization to find the lattice constant:

1. Choose Crystal Structure: Start with a known or hypothesized crystal structure for the
material of interest. This structure includes the arrangement of atoms or ions in the unit cell.

2. Define Lattice Constant: Begin with an initial estimate of the lattice constant, which is the
spacing between lattice points in the crystal lattice. This value is often obtained from
experimental data or theoretical predictions.

3. Generate Supercell: Create a supercell by replicating the unit cell in all three dimensions.
The supercell is used to represent the crystal with a larger volume.

4. Systematically Vary Volume: Modify the volume of the supercell by scaling it uniformly
along all three axes. This is typically done by multiplying the lattice constant by a scaling
factor. For example, if the initial lattice constant is "a," then the volume V is proportional to
a^3.

5. Calculate Total Energy: For each volume, use a quantum mechanical method such as density
functional theory (DFT) to calculate the total energy of the crystal structure. This energy
includes contributions from electron-electron interactions, electron-ion interactions, and
kinetic energy.

6. Plot Energy vs. Volume: Create a plot of the total energy versus the volume of the supercell.
This plot is known as the energy-volume curve.
 7. Identify Minimum Energy: Analyse the energy-volume curve to identify the volume (and
corresponding lattice constant) at which the total energy is minimized. The lattice constant
at this minimum energy point represents the optimal lattice constant for the crystal.

8. Convergence: Ensure that the calculations are well-converged by performing them with
various computational parameters, including basis set, pseudopotentials, and k-point mesh
for Brillouin zone integration, to obtain accurate results.

Volume optimization is a computationally intensive process, and it's typically performed using
specialized software packages designed for materials modelling and quantum mechanical
calculations. It's a critical step in understanding and predicting the properties of materials and can
be used to guide experimental work or further theoretical investigations.

2. Electronic properties
The electronic properties are usually evaluated by calculating the band structure and density of
states.

a. Band structure
We can calculate the band gap energy which is the energy required to excite an electron from
valence band to conduction band. Also, it can help to evaluate the optical properties by
evaluating the absorption coefficient.

The band gap of a material can be determined experimentally by measuring its absorption
spectrum and analysing the absorption coefficient (α) as a function of photon energy (hν) or
wavelength (λ). The absorption coefficient provides insights into the energy levels and band gap
of the material.

1. Absorption Spectrum Measurement: Start by conducting an absorption spectrum

measurement. This involves passing light of varying photon energies (wavelengths) through the
material and measuring the transmitted light intensity as a function of energy or wavelength.

2. Calculate Absorption Coefficient (α): The absorption coefficient (α) is calculated from the
absorption spectrum using Beer-Lambert's law:

α(λ) = -1/Δz * ln(T(λ))

• α(λ): Absorption coefficient at a specific wavelength (λ).

• Δz: Thickness of the material.

• T(λ): Transmittance of light at a specific wavelength (λ).

• You can also calculate α as a function of photon energy (hν) using the following relationship:

α(hν) = -1/Δz * ln(T(hν))

3. Plot Absorption Coefficient vs. Photon Energy: Create a plot of the absorption coefficient (α)
as a function of photon energy (hν). This plot is known as the "absorption spectrum." The x-axis
represents the photon energy, while the y-axis represents the absorption coefficient.

4. Identify the Absorption Edge: In the absorption spectrum, look for a steep increase in the
absorption coefficient (α). This sharp rise corresponds to the onset of electronic transitions from
 the valence band to the conduction band. The energy at which this absorption edge occurs is
typically indicative of the band gap.

5. Determine the Band Gap: The energy corresponding to the absorption edge (E_edge)
approximates the band gap energy. This is where the material begins to absorb light significantly
due to transitions across the band gap.

6. Verify with Tauc Plot: To obtain a more accurate determination of the band gap, you can
perform a Tauc plot. The Tauc plot involves plotting (αhν) ^2 as a function of photon energy (hν)
and extrapolating the linear portion of the curve to the x-axis. The intercept with the x-axis
provides a more accurate estimate of the band gap energy.

7. Consider the Material's Type: Keep in mind the type of material you are analysing. In direct
band gap materials, the absorption edge directly corresponds to the band gap energy. In indirect
band gap materials, the absorption edge is shifted from the true band gap energy due to
momentum conservation requirements for electron transitions.

Determining the band gap using the absorption coefficient is a widely used experimental
method and provides valuable information about the material's electronic structure. It's
important to perform measurements at different temperatures and consider factors like
temperature dependence and excitonic effects when analysing the absorption spectrum.

b. Density of states
The density of states (DOS) is a concept in condensed matter physics that describes the distribution
of available electronic states in a material at different energy levels. It helps in understanding the
electronic properties of materials and is crucial in predicting their behaviors.

Theoretical determination of the band gap of materials using software typically involves
quantum mechanical calculations, often within the framework of density functional theory
(DFT).

1. Electronic Structure Calculation: Begin with electronic structure calculations using a software
package capable of performing DFT-based calculations. Common choices include VASP,
Quantum ESPRESSO, or other DFT software.

2. Define the Material's Crystal Structure: Input the crystal structure of the material into the
software, including lattice parameters and atomic positions.

3. Configure Computational Parameters: Set various computational parameters, including the

exchange-correlation functional (e.g., LDA, GGA, hybrid functionals), basis set, and convergence
criteria. The choice of these parameters can significantly affect the accuracy of the band gap
calculation.

4. Perform Electronic Structure Calculation: The software will perform electronic structure
calculations to determine the ground-state electronic configuration of the material. It will
compute the electronic band structure, which includes the energies of the valence band (highest
occupied states) and the conduction band (lowest unoccupied states).
 5. Analyse the Band Structure: Examine the electronic band structure obtained from the
calculation. This band structure plot shows the energy levels of electrons in the material as a
function of wave vector (k).

• To determine whether the band gap is direct or indirect, look at the band structure plot:

If the minimum energy of the conduction band (E_cbm) and the maximum energy of the valence
band (E_vbm) occur at the same value of k (wave vector), the material has a direct band gap.

• If E_cbm and E_vbm occur at different values of k, the material has an indirect band gap.

6. Determine the Band Gap: Calculate the band gap by subtracting the energy of the valence
band maximum (E_vbm) from the energy of the conduction band minimum (E_cbm). The band
gap (E_gap) is given by: E_gap = E_cbm - E_vbm

7. Post-Processing and Analysis: Some software packages provide tools for additional analysis,
such as calculating the density of states (DOS) or visualizing the wavefunctions of electronic
states. These analyses can offer insights into the nature of the electronic states contributing to
the band gap.

3. Thermoelectric properties
Calculating thermoelectric properties of materials using software typically involves performing
electronic structure calculations and post-processing the results to obtain parameters related to
thermoelectric performance.

1. Extract Thermoelectric Parameters:

Use the electronic structure results to extract key thermoelectric parameters, including:

• Seebeck Coefficient (S): The Seebeck coefficient describes the material's ability to
generate a voltage when subjected to a temperature gradient. It is related to the
slope of the energy-dependent carrier concentration and temperature.

• Electrical Conductivity (σ): Electrical conductivity measures the material's ability to

carry electric current.

• Thermal Conductivity (κ): Thermal conductivity quantifies the material's ability to

conduct heat.

• Electronic Band Structure: Analyse the electronic band structure to understand the
electronic transport properties, such as the location of the valence and conduction
bands.

2. Calculate the Figure of Merit (ZT):

The thermoelectric performance is often quantified using the dimensionless figure of merit (ZT). It is
calculated as: ZT = S^2σT / κ

ZT represents the efficiency of a thermoelectric material. A higher ZT value indicates better

thermoelectric performance.

3. Optimize Material Parameters:

Researchers often perform simulations and calculations to optimize material parameters, such as
doping concentration, temperature, or lattice constants, to maximize ZT.

4. Verify with Experimental Data:

It's essential to compare the theoretical results with experimental data to validate the accuracy of
the calculated thermoelectric properties.

Analysing thermoelectric properties using software can provide valuable insights into a
material's potential for thermoelectric applications, such as power generation or waste heat
recovery. Optimization and tuning of material properties through computational methods can
guide the design of more efficient thermoelectric materials.

4. Magnetic properties:
Theoretical study of magnetic properties in materials involves various approaches based on
fundamental physics principles. Here are some methods commonly used:

Quantum Mechanics: Quantum mechanics forms the basis for understanding the behavior of
electrons within materials. Theoretical models, like the Heisenberg model or Hubbard model,
describe how the magnetic moments of electrons interact with each other and with the crystal
lattice, influencing the material's overall magnetic behavior.

Density Functional Theory (DFT): DFT is a computational quantum mechanical modeling method
used to calculate electronic properties of materials. It's applied to understand the electronic
structure of materials and how it relates to their magnetic behavior.

Monte Carlo Simulations: These simulations are used to model magnetic systems statistically,
allowing researchers to explore the behavior of magnetic materials at different temperatures,
external fields, or other parameters. They're particularly useful for studying phase transitions and
critical phenomena in magnetic materials.

Micromagnetic Simulations: These simulations model the behavior of magnetic domains in

materials at a microscopic scale. They consider factors like exchange interactions, anisotropy, and
external fields to understand how magnetic moments align and how domain structures evolve.

First-Principles Calculations: These calculations use basic physical constants and fundamental laws
to model magnetic properties. They are based on solving the Schrödinger equation or using other
quantum mechanical approaches without introducing empirical parameters.

Effective Field Theory: This approach involves simplifying the complex interactions in a material to a
more manageable form. It's particularly useful for understanding collective behavior in magnetic
systems, such as ferromagnetic or antiferromagnetic interactions.

These theoretical approaches, often complemented by experimental data, help scientists

understand and predict magnetic properties in materials. They allow for the exploration of
phenomena like ferromagnetism, ant ferromagnetism, Para magnetism, and their intricate interplay
with other material properties.

Software for studying the magnetic properties:

Several software packages are commonly used for simulating magnetic properties in materials. Here
are a few of them:
VASP (Vienna Ab-initio Simulation Package): VASP is a widely used software based on density
functional theory (DFT). It's used for simulating materials' electronic structures, including magnetic
properties, and can handle a wide range of materials.

Quantum ESPRESSO: Another popular software based on DFT, Quantum ESPRESSO, is used for ab-
initio electronic structure calculations. It allows simulations of magnetic materials to study their
properties.

OOMMF (Object Oriented MicroMagnetic Framework): OOMMF is a software tool used for
micromagnetic simulations. It helps in studying magnetic structures and behaviors at the
microscopic level, such as domain formations and magnetic interactions.

MagPar: This is a software package designed for large-scale Monte Carlo simulations of magnetic
systems. It's useful for studying phase transitions and critical phenomena in magnetic materials.

MAGMA: MAGMA is used for studying magnetic anisotropy and magnetostriction in materials. It
helps in understanding how materials respond to external magnetic fields and stresses.

Sphinx: Sphinx is a computational tool for simulating magnetic nanoparticles and their behavior,
including their response to magnetic fields and their interactions.

These software tools vary in their specific applications and the types of simulations they support,
ranging from electronic structure calculations to micromagnetic simulations. Researchers often
choose the software based on their specific research needs and the nature of the magnetic
properties they aim to study.

Step wise guidelines:

Step 1: Define Research Objectives

Clearly outline the specific properties or phenomena you aim to investigate in the material.
Determine the research goals and the questions you intend to answer through theoretical
exploration.

I want to work primarily on magnetic properties of Heusler alloys. The goal is to analyse its
application in spintronics.

Step 2: Literature Review

Conduct an extensive literature review to understand existing theories, experimental findings, and
computational models related to the material and its properties. This step helps identify gaps in
knowledge and informs your research approach.

I have reached this research objective after literature review.

Step 3: Selection of Theoretical Approach

Choose the appropriate theoretical framework or computational methods based on the research
objectives and the nature of the material. This might involve density functional theory (DFT),
quantum mechanics, statistical mechanics, or other relevant theoretical models.

I require my supervisor’s assistance in this regard as I do not have sound knowledge in this regard.

Step 4: Data Collection and Pre-processing

Gather any available experimental data on the material's structure, properties, and behaviours. If
necessary, pre-process the data to suit the requirements of the chosen theoretical model or
simulation software.

I aim to prepare the material myself and then analyze it and use this data to study the theoretical
aspect of my material.

Step 5: Crystal Structure Determination

If the material's crystal structure is not known, use experimental techniques or theoretical methods
(like crystal structure prediction algorithms) to determine it. Understanding the crystal structure is
fundamental for subsequent calculations.

The prepared material will be sent for characterization and its properties will be analyzed.

Step 6: Electronic Structure Calculations

Perform electronic structure calculations using DFT or other methods to analyse the material's
electronic properties, including band structures, energy levels, and conductivities.

The materials electronic properties will be analyzed both theoretically and experimentally and then
results will be compared.

Step 7: Magnetic Structure Prediction

Predict or study the magnetic structure of the material based on theoretical models or observations.
Determine if the material exhibits ferromagnetic, antiferromagnetic, or other magnetic behaviours.

The magnetic properties will be analyzed theoretically ,I wish to analyze them experimentally too!

Step 8: Material Properties Prediction

Using the theoretical models and computational tools available, predict various material properties
related to magnetism, such as magnetic moment, susceptibility, Curie temperature, etc.

Further important data regarding material will be collected.

Step 9: Validation and Comparison

Validate theoretical predictions by comparing them with available experimental data. Ensure
consistency between theoretical models and observed behaviours to refine and improve the
theoretical approach.

Finally, both the experimental and theoretical calculated data will be analyzed and compared.

Step 10: Interpretation and Conclusion

Interpret the results obtained from the theoretical research, drawing conclusions about the
material's properties, behaviours, and potential applications. Discuss the implications of findings and
propose future directions for research.

Now, the results and conclusions will be made from the data collected.

Step 11: Documentation and Publication

Document the research findings, methodologies, and conclusions in a comprehensive manner
suitable for publication in scientific journals or presentation at conferences. Share the knowledge
gained with the scientific community.

I will document the research while performing and, in the end, it will be arranged systematically.

Road map of Experimental research

1. Structural properties
a. Lattice structure
2. Electronic properties
a. Binding energy
b. Band structure
3. Optical and other properties

(Already done!)

Photocatalytic activity

Determining the photocatalytic activity of a material for reducing poisonous species, such as
pollutants or contaminants, involves specific experimental procedures and measurements. Here's
how you can assess photocatalytic activity for reducing poisonous species:

1. Selection of Poisonous Species and Reaction: Choose the specific poisonous species or pollutant
you intend to reduce using photocatalysis. Define the photocatalytic reaction that will lead to the
degradation or transformation of the poisonous species into less harmful products.

2. Experimental Setup: Create a controlled experimental environment with appropriate lighting

conditions. The setup should include a light source, a reactor vessel, and the photocatalytic material.

3. Material Preparation: Prepare the photocatalytic material, ensuring that it is well-dispersed or

coated on a suitable substrate. Common photocatalytic materials include semiconductors like
titanium dioxide (TiO2), zinc oxide (ZnO), or other compounds.

4. Exposure to Light: Expose the photocatalyst to light, simulating the conditions under which the
material will be used for photocatalysis. The light source should match the wavelength range to
which the photocatalyst is sensitive.

5. Monitoring the Poisonous Species: Continuously monitor the concentration of the poisonous
species over time as the photocatalytic reaction progresses. Use appropriate analytical techniques to
measure the concentration of the target species.

6. Reaction Kinetics: Analyse the reaction kinetics to determine the rate at which the poisonous
species is being reduced by the photocatalyst. This information is crucial for assessing the
effectiveness of the photocatalytic process.
7. Quantum Yield Measurement: Determine the quantum yield, which quantifies the efficiency of
the photocatalytic process in reducing the poisonous species. It represents the number of target
species molecules transformed per absorbed photon.

8. Material Characterization: Characterize the photocatalytic material before and after the
photocatalytic reaction. Use techniques like X-ray diffraction (XRD), scanning electron microscopy
(SEM), transmission electron microscopy (TEM), and surface area analysis to understand any
changes in the material's properties.

9. Action Spectrum: Perform an action spectrum analysis to identify the range of light wavelengths
that most effectively activate the photocatalyst for reducing the poisonous species. Optimize the
light source accordingly.

10. Quantum Efficiency: Determine the quantum efficiency, which measures the number of
photoinduced charge carriers generated for each absorbed photon. High quantum efficiency
indicates effective photocatalytic activity.

11. Chemical Analysis: Use analytical techniques such as chromatography, spectroscopy, and mass
spectrometry to analyse the transformation products of the poisonous species. This helps in
understanding the degradation pathway.

12. Stability Assessment: Evaluate the stability of the photocatalyst and its photocatalytic
performance over extended reaction times to assess long-term effectiveness.

13. Data Analysis: Analyse the collected data to determine the photocatalytic activity in reducing the
poisonous species, including reaction kinetics and quantum efficiency.

14. Optimization: Fine-tune the material and experimental conditions to optimize the photocatalytic
process for specific applications.

15. Benchmarking: Compare the photocatalytic activity of the material with reference materials or
benchmark catalysts for context and performance evaluation.

Evaluating the photocatalytic activity for reducing poisonous species is essential for various
applications in environmental remediation, water treatment, and air purification. A combination of
experimental techniques, kinetic analysis, and characterization methods is necessary to accurately
assess the material's effectiveness in reducing specific pollutants or contaminants.