| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Mesoscale Phenomena in Functional Polycrystals and Their Nanostructures
|
| Presentation Title |
D-18: High-throughput Approach for Predicting Optical Properties of Crystals |
| Author(s) |
Fatin Ishtiyaq, Sanjeev K. Nayak, Serge Nakhmanson |
| On-Site Speaker (Planned) |
Fatin Ishtiyaq |
| Abstract Scope |
Induced changes of the crystal optical properties originating from an application of mechanical distortions or electric fields find various applications in technology. Identification of materials with large electro- and elasto-optic coefficients is highly desirable for applications, however, their experimental determination remains challenging. Ab initio calculations provide a convenient alternative avenue for predicting the strength of electro- and elasto-optic effects in crystals. Here, we report on the development of an efficient workflow for high-throughput evaluation of all the ingredients necessary for predicting the tensorial electro- and elasto-optic coefficients in crystals of most symmetries. Our approach for computing the elasto-optic tensorial coefficients was benchmarked on tetragonal BaTiO3, NaCl and Si, providing good agreement with the results of prior experimental and theoretical reports. The extension of this approach to calculations of electrostrictive and electro-optic coefficients will also be discussed.
Distribution A. Approved for public release: distribution unlimited. (AFRL-2023-1857) Date Approved 04-19-2023. |