Interplay between crystal structure and magnetism in CeCrB$_4$

CeCrB$_4$ belongs to the family of MTB$_4$ ternary metal borides, some of whose magnetic phases have recently been identified as quantum spin dimers.

CeCrB$_4$ belongs to the family of MTB$_4$ ternary metal borides, some of whose magnetic phases have recently been identified as quantum spin dimers. Employing density functional theory within the GGA+$U$ framework, this work investigates the key ground-state properties of this…