Discovering high-temperature superconductors with the USPEX code*

Thanks to recent breakthroughs, novel materials can be discovered on the computer and then made experimentally.
This breakthrough was enabled by advances in crystal structure prediction [1], 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.

[1] Oganov A.R., Pickard C.J., Zhu Q., Needs R.J. (2019). Structure prediction drives materials discovery. Nature Rev. Mater. 4, 331-348.
[2] Oganov A.R. (2018). Crystal structure prediction: reflections on present status and challenges. Faraday Discussions 211, 643-660.
[3] Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, 244704.