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.