Topic：A computational survey on the inorganic electrides from first-principles crystal structure prediction and data mining

Speaker：Qiang Zhu, Assistant Professor

（Department of Physics and Astronomy at the University of Nevada Las Vegas, USA）

Time：10：00am. (Tuesday) June 4,2019

Venue：Room 468, Lee Hsun Building

Abstract:

A computational survey on the inorganic electrides from first-principles crystal structure prediction and data mining

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for many applications in catalysis, nonlinear optics and electron emission. While the first electride was discovered almost four decades ago, only few electride materials are known today, which limits our fundamental understanding as well as the practical use of these exotic materials. In this talk, I will propose an automated computational screening scheme to search for interstitial electrons and quantify their distributions inside the crystal cavities and energy space. Applying this scheme to all candidate materials in the Inorganic Crystal Structure Database (ICSD), we report the identification of 168 potential electride materials. This work significantly increases the current library of electride materials, which enables an in-depth investigation of their chemistry-structure-property relations and opens new avenues for future electride design.

Qiang Zhu is an Assistant Professor in the Department of Physics and Astronomy at the University of Nevada Las Vegas. He is also the faculty member in High Pressure Science and Engineering Center in UNLV. Qiang holds a Ph.D in Mineral Physics from State University of New York at Stony Brook, as well as a B.S in Materials Science and Engineering from Beijing University of Aeronautics and Astronautics in China. He joined UNLV in October 2016.