Crystal structures and superconductivity of technetium hydrides under pressure

Phys Chem Chem Phys. 2016 Oct 19;18(41):28791-28796. doi: 10.1039/c6cp05702k.

Abstract

Guided by a simple strategy in search of new superconducting materials, we have performed extensive simulations on crystal structures and electronic properties of Tc-H compounds at high pressures. Three stoichiometries, namely TcH, TcH2, and TcH3, were predicted to be stable under high pressure. The chemical bonding characters of Tc-H compounds were investigated by introducing the electron localization function and electronic projected density of states, which show that the stable Tc-H compounds including TcH, TcH2 and TcH3 are all classified as ionic crystals as a result of Tc → H charge transfer. Based on the Bardeen-Cooper-Schrieffer theory and estimated from the Allen-Dynes modified McMillan equation, the superconducting critical temperature (Tc) values of the I4/mmm phase for TcH2 are 5 K at 100 GPa and 11 K at 200 GPa. Moreover, it is found that Cmcm-TcH2 and P42/mmc-TcH3 at 300 GPa have Tc values of 9 K and 10 K, respectively. Our current results significantly enrich the crystal structures of the Tc-H system and provide a further understanding of their structural features and physical properties.