Item

Abstract

Intuitively, doping represents one of the most promising avenues for optimization of best prospect superconductors (SC) such as conventional high-pressure SCs with record critical temperatures. However, doping at high pressure (HP) is very challenging, and there is not a proved route to achieve it in a controlled fashion. Aided by computing simulations, we show that it may be plausible to start by alloying primary materials and subsequently incorporate high ratios of hydrogen at moderates pressures (1.5 Mbar). Our theoretical results evidence the possibility to tune the electronic structure of LaH , increase the density of states at the Fermi level by doping of various elements and hence change their superconducting properties. We found aluminium to increase the occupation at the Fermi level by more than 30%. Incorporation of other elements such as Si, Ge, H, Ir, Ca, and others with a varying percentage also play in favour to tune the electronic structure. More importantly, these predictions lie in experimentally attainable doping levels. Also, for the first time, we shed light on how the formation of defects and vacancies influence on the electronic structure of a HP-hydride superconductor. The concepts presented in this work can be extended to other high-pressure, hydrogen-based superconductors such as H S. Arguably, doping is one of the promising paths to reach room-temperature superconductivity, a Holy grail of condensed matter physics.