Symmetry-Based Materials Design

Overview

Identifying the stable atomic configurations of multi-component materials is a combinatorial challenge. This project addresses it by leveraging crystal symmetry to dramatically reduce the configuration space.

Key Contributions

Alloy ground states: Developed a symmetry-based classification scheme to efficiently determine the ground-state configurations of binary and ternary alloys, enabling high-throughput DFT screening.
Mixed-anion perovskites: Extended the symmetry approach to mixed-anion perovskite materials (e.g., halide–oxide–nitride combinations), accelerating the search for thermodynamically stable functional materials.
Topological materials: First-principles study of electronic structure and defect properties in topological magnetic materials (MnSb₂Te₄), relevant to quantum computing applications.

Determining ground states of alloys by a symmetry-based classification — Phys. Rev. Materials (2022)
Accelerating the identification of stable configurations in mixed-anion perovskite materials — Comput. Mater. Sci. (2025)
High Concentration Intrinsic Defects in MnSb₂Te₄ — Materials (2023)