Theoretical characterization of materials discovered at high-pressure: from fundamental research towards advanced applications

Combining theoretical simulations with experiment and broadly varying external parameters, pressure, temperature and composition allows one to discover phases which could not be synthesized otherwise [1]. Recent studies demonstrated that high-pressure (HP) high-temperature (HT) synthesis allowed for numerous discoveries of novel materials with exiting crystal chemistry [2]. However, the possibility to perform materials characterization at HP conditions is limited. Moreover, to use the novel materials in technological applications they must be quenchable to ambient conditions. In this talk we demonstrate the power of theoretical simulations for predicting the ambient pressure (meta-)stability of materials discovered in HP experiments and in exploration of their functionality, ranging from mechanical to electronic and topological properties. Of particular interest are non-intuitive theoretical results, like the one obtained in simulations of decompression of BeN₄ from HP to ambient conditions, allowing for a discovery of a novel 2D Dirak material, the beryllonitrene [3]. We conclude that an exploration of metastable states of matter greatly enhances opportunities to design new advanced materials.



[1] L. Dubrovinsky, et al., Nature 605, 274 (2022).

[2] D. Laniel, F. Trybel et al., arXiv:2209.01968; arXiv:2208.10418; arXiv:2112.09857

[3] M. Bykov, et al., Phys. Rev. Lett. 126, 175501 (2021).