Preface

 

We have a number of functional properties that result from the jumps in properteis between the different phases

and the possibiltiy of switching between them by applied fields and stresses. This rich behavior results from the

coupling of magnetism, polarization, band gap and strain. In the last few lines of the letters, I’d like to focus

specifically on the coupling between polarizaiton and bandgap.

 

What is DFT tool?

 

Density functional theory (DFT) is a powerful quantum mechanical modelling method used in physics,chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.  

Using this theory, the properties of a many-electron system can be determined by using functionals. 

 

Applications

 

In general, density functional theory finds increasingly broad application in the chemical and material sciences for the interpretation and prediction of complex system behavior at an atomic scale. Specifically, DFT computational methods are applied for the study of systems exhibiting high sensitivity to synthesis and processing parameters. In such systems, experimental studies are often encumbered by inconsistent results and non-equilibrium conditions. Examples of contemporary DFT applications include studying the effects of dopants on phase transformation behavior in oxides, magnetic behaviour in dilute magnetic semiconductor materials and the study of magnetic and electronic behavior in ferroelectrics and dilute magnetic semiconductors.