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[[Vol. 46]New Material That is Both a Thermoelectric and a Superconductor Identified by High-Throughput Materials Discovery_ WPI-MANA.pdf](https://mdr.nims.go.jp/filesets/4f7b4f49-a92c-4ba8-94ac-3c019e465306/download)

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International Center for Materials Nanoarchitectonics (WPI-MANA)

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[[Research Highlights Vol.46] New Material That is Both a Thermoelectric and a Superconductor Identified by High-Throughput Materials Discovery](https://mdr.nims.go.jp/datasets/0425e9a0-33b8-41dc-a6c6-bd730cc64d35)

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2022/03/31 16:29 New Material That is Both a Thermoelectric and a Superconductor Identified by High-Throughput Materials Discovery| MANAhttps://www.nims.go.jp/mana/research/highlights/vol46.html 1/2Previous  Index  NextResearch Highlights[Vol. 46]New Material That is Both a Thermoelectric and a Superconductor Identified byHigh-Throughput Materials Discovery21 Dec, 2018Researchers used materials discovery methods to identify and synthesize a material that hasthermoelectric properties and, under pressure, is a superconductor.Data-driven materials science aims at mining information contained in databases collecting theproperties of existing materials to identify entirely new compounds with desired properties. Thisapproach is proving successful, but its application is not straightforward for certain classes ofmaterials, such as thermoelectrics — materials that convert temperature differences into electricityand thus hold promise for energy applications — or superconductors, which can transport currentswithout dissipation and could be used for power transmission.Yoshihiko Takano and Ryo Matsumoto from the WPI-MANA, NIMS in Tsukuba, Japan, andcolleagues used a specific criterion to identify candidate thermoelectric and superconductingmaterials with high-throughput calculations. Specifically, they looked for materials that in theelectronic band structure have bands that are flat near the Fermi level, which separates theoccupied and unoccupied electronic states. Indeed, flat bands near the Fermi level are predicted toenhance the thermoelectric properties of materials, and if the flat band crosses the fermi level asuperconducting state is realized.The authors used the screening to identify 45 materials with the desired properties at ambientpressure. They then calculated their properties at high pressure, and pinned down 27 materialsthat acquire further functionalities when pressure is applied, and finally identified SnBi2Se4 as acandidate material that should display both thermoelectric and superconducting properties. First-principle calculations predict that the material has a flat band that is close to the Fermi level athttps://www.nims.go.jp/mana/research/highlights/vol45.htmlhttps://www.nims.go.jp/mana/research/highlights/index.htmlhttps://www.nims.go.jp/mana/research/highlights/vol47.html2022/03/31 16:29 New Material That is Both a Thermoelectric and a Superconductor Identified by High-Throughput Materials Discovery| MANAhttps://www.nims.go.jp/mana/research/highlights/vol46.html 2/2ambient pressure, but crosses it at a pressure of ~10 GPa, inducing a metal–insulator and then asuperconducting transition.Single-crystal samples of the material were synthesized and measured, and the predictedthermoelectric properties at ambient pressure were verified. To measure the properties of thesample under pressure, the researchers used an especially devised system that allowed them toobserve the predicted metal–insulator transition, which was followed by a superconducting phasetransition with a critical temperature — the temperature below which the sample issuperconducting— of ~2K. Because the critical temperature increased with the application offurther pressure, reaching a maximum of ~6K, the authors concluded that the sample underwenta second superconducting phase transition. The thermoelectric properties should be enhancedunder pressure, but the experimental tools to perform this measurement are still lacking, thus thisaspect will require further investigation. “The present work will serve as a case study of theimportant first step for next-generation data-driven material science,” comment the authors.Reference"Two pressure-induced superconducting transitions in SnBi2Se4 explored by data-driven materialssearch: new approach to developing novel functional materials including thermoelectric andsuperconducting materials"Ryo Matsumoto, Zhufeng Hou, Hiroshi Hara, Shintaro Adachi, Hiroyuki Takeya, Tetsuo Irifune,Kiyoyuki Terakura and Yoshihiko TakanoJournal : Appl. Phys. Express, 11, 093101 (2018).DOI : 10.7567/APEX.11.093101AffiliationsInternational Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for MaterialsScience (NIMS), Namiki 1-1, Tsukuba, Ibaraki 305-0044, JapanContact informationInternational Center for Materials Nanoarchitectonics(WPI-MANA)National Institute for Materials Science1-1 Namiki, Tsukuba, Ibaraki 305-0044 JapanPhone: +81-29-860-4710E-mail: mana-pr[AT]ml.nims.go.jphttps://samurai.nims.go.jp/profiles/takano_yoshihiko?locale=enhttps://iopscience.iop.org/article/10.7567/APEX.11.093101