Activities: 

Simulating and Modelling Materials by Metarial Studios Sofware.

Exploring the properties of crystals and surfaces in materials such as semiconductors, ceramics, metals, minerals, and zeolites by CASTEP code such as surface chemistry, structural properties, band structure, density of states, and optical properties.

Studying the spatial distribution of the charge density and wavefunctions of a system by CASTEP code 

In addition, we also use CASTEP to calculate the full tensor of second-order elastic constants and related mechanical properties of a crystal (Poisson coefficient, Lamé constants, bulk modulus).

Activities: 

• Studying the many research papers to write the research proposal.

• Studying the different synthesis methods such as solid state reaction technique and Sol-gel method.

• Learning the different experimental setup to measure the different properties.

• Analyzing the different properties such as

  1. Structural properties using X-Ray Diffraction data,

  2.  Morphological analysis by Scanning Electron Microscope(SEM)

  3. Dielectric & Permeability measurements using WAYNE KERR 6500B impedance analyzer

  4. Magnetic properties using VSM.

Activities: 

• Studied the many research papers to write the research proposal

• Studied on the different synthesis methods such as chemical bath deposition and spray pyrolysis technique and doping system.

• Learned the different experimental setup to measure the different properties.

• Analyzed the different properties such as

  1. Film thickness measured by Newton ring method  

  2. Structural properties using X-Ray Diffraction data

  3. Morphological analysis by Scanning Electron Microscope(SEM)

  4. Optical properties(Transmittance, Band gap etc) by UV-1601 PC Shimadzu ultraviolet visible spectrophotometer

  5. Electrical properties (conductivity, activation  energy) by four probe method

  6. Thermal properties (thermo emf and thermoelectric power)  by Peliter effect

Terrget of the present study 

The target of the present study is to investigate the structural properties such as equilibrium structure. The electronic properties such as band structures, total and partial density of states (DOS). The different optical properties of KNbO3 will also be investigated. We will use the plane wave ultra-soft pseudo-potential method based on the DFT (first principle density function theory) with GGA (generalized gradient approximation) based on CASTEP to investigate the properties of KNbO3. All the above properties will then also be compared with other theoretical and experimental values where available.