The properties we study are ...
- Structural Stability
- Chemical Bonding
- High Pressure studies
- Elastic properties
- Magnetic properties
- Magneto-Optical Properties
- Optical Properties
- Phonons and Raman Spectra
- Other excited state Properties
- Hydrogen in intermetallics
- Spin, charge and orbital ordering
- Superconductivity
- Transport Properties
- Screening inorganic materials for specific Application
Available Tools
- Tight Binding Linear Muffin-tin Orbital Method (TBLMTO).
- Full Potential Linearized Augmented Plane Wave Method (FLAPW-WIEN97).
- Vienna Ab-initio Simulation Package (VASP).
- CRYSTAL03
- Material Studio
- Quantum ESPRESSO
In addition, we have developed necessary tools to three-dimensional visualization of charge density, charge transfer and electron localization function (ELF). Such visualization tools will be used to bring out the bonding nature, localization of charges at the nanolaminates, interphases etc.
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