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First-principles simulations of materials for electro-acoustic sensors applications

Prof. Igor A. Abrikosov, Dr. Ferenc Tasnady

Sensitive devises are required in several scientific and technical environments. Electro-acoustic sensors are built to couple directly the mechanical properties to an electrical response through the piezoelectric effect. A promising candidates are the hexagonal Boron doped AlN – alloys (BxAl1-xN). An accurate prediction of the piezoelectric response can be done after
calculating the corresponding material constants, the elastic and piezo-electric tensors.
In the calculation of the bulk polarization, the modern Berry-phase formalism of "electric" polarization is used. In this work you will carry out ab-initio calculations for BxAl1-xN alloys, modeled by the so-called special quasirandom structure method, and calculate the required material tensors using state-of-the-art software for the solution of quantum mechanical problems and modern powerful supercomputers. During this work you will also learn the underlying theory of the electronic structure of solids, including Berry-phase technique. You will also interact with experimental groups producing these alloys and measuring their properties.

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Last updated: 05/08/08