- First Principles Simulations of Piezoelectric Oxides
- Guest Speaker
- Dr. Valentino Cooper
- Guest Affiliation
- Oak Ridge National Laboratory, Materials Science and Technology Division
- Dr. Steve Lewis
- Thursday, September 2, 2010 4:00 pm - 5:00 pm
- Physics 202
Piezoelectrics are dielectric materials which convert electrical energy to mechanical energy (and vice-versa). It is this coupling which makes them crucial to the success of a variety of modern devices including SONAR, ultrasound machines, non-volatile memory devices, and chemical and biological sensors. Given their importance, there has been much research devoted to enhancing the electromechanical responses of these materials. Recent advances in theory, most notably the ability to accurately compute the macroscopic polarization using first principles density functional theory, have opened the door to the computational discovery of new piezeoelectrics. In this presentation, I will demonstrate how concepts and insights gained from first principles calculations can be used to tailor the properties of complex oxides. In particular, I will discuss our use of epitaxial strain through superlattice geometries  and chemical composition and ordering  to predict structures with enhanced piezoelectric properties.
1. V. R. Cooper and K. M. Rabe, Phys. Rev. B 79 (18), 180101 (2009).
2. S. Takagi, A. Subedi, D. J. Singh and V. R. Cooper, Phys. Rev. B 81 (13), 134106 (2010).