An altermagnetic materials library in intercalated transition-metal dichalcogenides

Abstract: Altermagnets represent a promising class of magnetic materials owing to their distinctive spin-split band structures in the absence of net magnetization. Here, we present a first-principles investigation of altermagnetism in magnetically intercalated transition metal dichalcogenides (TMDs) with the general formula T$_y$MX$_2$ (T= 3$d$-transition metal, M= transition-metal, X=chalcogen, $y$= 1/3 or 1/4). For a TMD host with 2H structure, compounds exhibiting A-type antiferromagnetism are $g$-wave altermagnets by symmetry. We identify several intercalated TMDs fulfilling the conditions for altermagnetic order to be realized. Several of these candidate materials display spin-splittings at the Fermi level as large as 100 meV.