Bulletin of the American Physical Society
APS March Meeting 2021
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session S23: Materials in Extremes: Towards Room-Temperature Superconductivity
11:30 AM–2:30 PM,
Thursday, March 18, 2021
Sponsoring Unit: GSCCM
Chair: Graeme Ackland, Univ of Edinburgh
Abstract: S23.00003 : Discovering high-temperature superconductors with the USPEX code*
11:54 AM–12:30 PM
This breakthrough was enabled by advances in crystal structure prediction , where a special role was played by the evolutionary method/code USPEX (http://uspex-team.org), developed by my group since 2004 [2,3]. Today USPEX has over 7000 registered users worldwide and can deal with crystals, polymers, 2D-materials, surfaces, grain boundaries, nanoclusters. To discover technologically useful materials, USPEX utilizes multiobjective (Pareto) optimization of the desired physical properties. Here I will focus on the application of these methods to prediction of high-Tc superconductors. I will discuss binary systems explored by theory and experiment, the role of the electronic structure of the hydride-forming element and link to Mendeleev’s Periodic Table, and first results on ternary high-Tc superconducting hydrides.
 Oganov A.R., Pickard C.J., Zhu Q., Needs R.J. (2019). Structure prediction drives materials discovery. Nature Rev. Mater. 4, 331-348.
 Oganov A.R. (2018). Crystal structure prediction: reflections on present status and challenges. Faraday Discussions 211, 643-660.
 Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, 244704.
*This work is funded by Russian Science Foundation (grant 19-72-30043).
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