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Institute of Advanced Study

Dr Ali H Reshak

COFUND Senior Research Fellow at Josephine Butler College (April - June 2016)

Dr Reshak is a Professor at West Bohemia University (Plzen-Czech Republic), where he is Head of Laser, Microscopy Condensed Phase in Biology & Material Engineering. He recently won the prestigious Abdul Hameed Shoman Award in the field of Applied Sciences for his achievements in the science and technology and received an Honorary Doctorate of Engineering for his achievements in Sciences and Technology.

The search for novel materials with promising structural, thermoelectric, optical, and other properties is still a challenge for scientists. The theoretical methods of studying the relationship between structure and the above mentioned properties may sometimes be a better solution before venturing into the physical growth of the crystals. Ab initio calculations have been extensively used for the computations of structural and optical parameters and to explore the relationship between them. The density functional theory (DFT) has become an increasingly useful tool to interpret experimental studies. The success of DFT is mainly owing to the fact that it describes small molecules more reliably than Hartree-Fock theory. It is also computationally more economical than wave function based methods with inclusion of electron correlations. The incredible increase of computing power motivated us to calculate sophisticated structures for instance the biological materials since the knowledge of the band structure plays a principle role in understanding of their physical properties. In the proposed research is a state-of-the-art study using the energy band structure obtained from ab-initio calculation to design crystals with the desired technological parameters before starting the physically grow the crystals, to grow excellent crystal for multifunctional applications with less expense.