https://example.com/tags/perovskite/PerovskiteHugoBlox Kit (https://hugoblox.com)en-usWed, 01 Jan 2025 00:00:00 +0000https://example.com/media/icon_hu_702a800cd775dbac.pnghttps://example.com/tags/perovskite/https://example.com/publications/mixed-anion-perovskite-2025/Wed, 01 Jan 2025 00:00:00 +0000https://example.com/publications/mixed-anion-perovskite-2025/https://example.com/publications/magnetic-phase-transition-2022/Sat, 01 Jan 2022 00:00:00 +0000https://example.com/publications/magnetic-phase-transition-2022/https://example.com/projects/alloy-symmetry/Tue, 01 Sep 2020 00:00:00 +0000https://example.com/projects/alloy-symmetry/<h2 id="overview">Overview</h2> <p>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.</p> <h2 id="key-contributions">Key Contributions</h2> <ul> <li><strong>Alloy ground states</strong>: Developed a symmetry-based classification scheme to efficiently determine the ground-state configurations of binary and ternary alloys, enabling high-throughput DFT screening.</li> <li><strong>Mixed-anion perovskites</strong>: Extended the symmetry approach to mixed-anion perovskite materials (e.g., halide–oxide–nitride combinations), accelerating the search for thermodynamically stable functional materials.</li> <li><strong>Topological materials</strong>: First-principles study of electronic structure and defect properties in topological magnetic materials (MnSb₂Te₄), relevant to quantum computing applications.</li> </ul> <h2 id="related-publications">Related Publications</h2> <ul> <li><em>Determining ground states of alloys by a symmetry-based classification</em> — Phys. Rev. Materials (2022)</li> <li><em>Accelerating the identification of stable configurations in mixed-anion perovskite materials</em> — Comput. Mater. Sci. (2025)</li> <li><em>High Concentration Intrinsic Defects in MnSb₂Te₄</em> — Materials (2023)</li> </ul>