DMREF
NSF鈥揇MREF: Theory-guided experimental search of new classes of designed topological insulators
Lead investigator: Alex Zunger CU 麻豆影院 Colorado 80309 alex.zunger@colorado.edu
Co-Principle Investigators Dan Dessau CU 麻豆影院 dan.dessau@colorado.edu, Gang Cao University of Kentucky cao@pa.uky.edu.
Investigators: Qihang Liu, Xiuwen Zhang, Justin Waugh, Xiaoqing Zhou at CU 麻豆影院.
Please see the summary of results and .
Project Scope: We accelerate material development by using Functionality-Directed material discovery (also called 鈥業nverse Design鈥) as follows (a) Develop a science-based 鈥淒esign Principle鈥 (DP) that reflects a target functionality (F) we are searching for (E.g., for F = topological insulation, DP = specific band inversions). (b) Search via DFT for the specific DP in groups of materials in assumes structures (c) Select those that best satisfy the DP and are thermodynamically stable according to DFT. (d) After narrowing down large pools of potential candidates, subject the 鈥渂est of class鈥 cases to synthesis and characterization of F. Iterations and feedback are used to refine the DP. In the current DMREF we focus on F = Topological insulation and F = Hidden spin polarization described under Technical Progress.
[1]. X. Zhang, Q. Liu, J.W. Luo, A. J. Freeman, A. Zunger,"" Nature Physics 10, 387-393 (2014).
[2] Qihang Liu, Xiuwen Zhang, Hosub Jin, Kanber Lam Jino Im, Arthur J.Freeman and Alex Zunger, "" Phys. Rev B 91, 235204 (2015).
[3] Q. Liu, X. Zhang, A. Zunger,"" Physical Review Letters 114, 087402 (2015).
[4] Q. Liu, X. Zhang, L. B. Abdalla, A. Fazzio, A. Zunger,"" Nano letters 15, 1222-1228 (2015).