BEGIN:VCALENDAR VERSION:2.0 PRODID:-//Talks.cam//talks.cam.ac.uk// X-WR-CALNAME:Talks.cam BEGIN:VEVENT SUMMARY:Predicting Thermoelectric Materials Through Crystal Structure Pred iction and Energy Filtering Mechanisms - Simone Di Cataldo - Sapienza univ ersity of Rome DTSTART:20260216T143000Z DTEND:20260216T150000Z UID:TALK244651@talks.cam.ac.uk CONTACT:130300 DESCRIPTION:Predicting the thermoelectric performance of materials from fi rst principles typically requires the expensive computation of electronic transport properties and scattering mechanisms. The recently proposed mech anism to reach ultrahigh power factors in Ni-based alloys\, however\, orig inates from an intrinsic energy filtering mechanism\, governed by a strong ly energy-dependent carrier mobility rather than traditional phonon-based scattering [1]. In a nutshell\, energy filtering results from a sharp dens ity of states (DOS) right below the Fermi energy\, which is a computationa lly inexpensive quantity. Leveraging this insight\, we developed a combine d high-throughput and crystal structure prediction approach aimed at syste matically identifying novel thermoelectric materials.\n\nOur methodology c onsisted of a two-step screening process. In the first step\, we performed a high-throughput screening of binary metallic alloys by pairing transiti on metals (Ni\, Fe\, Co)\, known for their extremely large densities of st ates\, with all other elements of the periodic table in a reference struct ure. This initial screening identified element pairs with compatible Fermi energies and desirable density of states (DOS) features\, narrowing our s earch to 24 promising systems. In the second step\, we conducted rigorous ab initio crystal structure prediction calculations on these 24 pairs to i dentify thermodynamically stable ground-state structures. Subsequent DOS c alculations allowed us to further select the most promising thermoelectric candidates.\n\nThis approach successfully pinpointed Ni3Ge\, Ni3Sn\, and Ni3In alloys as exceptional candidates\, all of which demonstrate substant ial thermoelectric promise due to their optimized electronic structures th at feature overlapping flat and dispersive bands at the Fermi level. These predictions were experimentally validated\, revealing notably high thermo electric performance [2\,3]. This study exemplifies the effectiveness of c ombining high-throughput methods with crystal structure prediction for dis covering and optimizing thermoelectric performance in a broader class of m etallic alloys.\n\n[1] Garmroudi\, Fabian\, et al. "High thermoelectric pe rformance in metallic NiAu alloys via interband scattering." Science Advan ces 9.37 (2023):\neadj1611.\n[2] Garmroudi\, Fabian\, et al. "Topological Flat-Band-Driven Metallic Thermoelectricity." Physical Review X 15.2 (2025 ): 021054\n[3] Garmroudi\, Fabian\, et al. "Energy filtering-induced ultra high thermoelectric power factors in Ni3Ge." arXiv preprint arXiv:2501.048 91 (2025). LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0 9 END:VEVENT END:VCALENDAR