Screening Promising CsV3Sb5-Like Kagome Materials from Systematic First-Principles Evaluation

The Cs V₃Sb₅ kagome lattice holds the promise for manifesting electron correlation,topology and superconductivity.However,by far only three Cs V₃Sb₅-like kagome materials have been experimentally spotted.We enlarge this family of materials to 1386 compounds via element species substitution,and the further screening process suggests that 28 promising candidates have superior thermodynamic stability,hence they are highly likely to be synthesizable.Moreov...     

Lu-H-N Phase Diagram from First-Principles Calculations

Employing a comprehensive structure search and high-throughput first-principles calculation method on 1561 compounds,the present study reveals the phase diagram of Lu-H-N.In detail,the formation energy landscape of Lu-H-N is derived and utilized to assess the thermodynamic stability of each compound that is created via element substitution.The result indicates that there is no stable ternary structure in the Lu-H-N chemical system,however,metastable ternary structures,such as Lu₂₀H