Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

摘要: In a search for gold hydrides, an initial discouraging result of no theoretical stability in any binary AuHn at P < 300 GPa was overcome by introducing alkali atoms as reductants. A set AAuH2 compounds, = Li, Na, K, Rb, and Cs, is examined; these, certain Cs compounds are predicted to be thermodynamically stable. All contain AuH2– molecular units semiconducting 1 atm, some form metallic superconducting symmetrically bonded AuHAu sheets under compression. To induce metallicity bringing the Au closer together ambient conditions, we examined alkaline earth ion substitution two A, i.e., materials composition AE(AuH2)2. For AE Ba Sr, already marginally atm combination high low phonon frequencies good electron–phonon coupling leads reasonably calculated transition temperatures these materials.