High-throughput design and computational screening of PdBiSe-like equiatomic system with multi-fold fermions

Abstract

The PdBiSe-like structure material stands out as singular topological properties, characterized by its unique six-fold degenerate fermions. With the aim of exploring more topological materials of PdBiSe-like system, we embarked on thorough high-throughput screening and computational analysis of PdBiSe-like structures, utilizing first-principles calculations coupling the OQMD and MP Database. This meticulous process yielded 75 stable phases, 9 of which are previously discovered phases, while the remaining 66 represent hitherto unreported novel configurations. Notably, through intricate band structure calculations, we uncovered that 31 of these structures possess six-fold degenerate fermions at R high-symmetry points within reciprocal space. As a result, our high-throughput screening not only reconfirmed the 9 known PdBiSe-like topological materials but also unearthed 22 new topological quantum materials, recognized with six-fold degenerate fermion states proximate to the Fermi level, thereby expanding the topological material realm of PdBiSe-like system.