A new family of NaTMGe (TM = 3d transition metals) half-Heusler compounds: the role of TM modification.

ABSTRACT: Exploring Heusler based materials for different practical applications has drawn more and more attention. In this work, the structural, electronic, magnetic, and mechanical properties of NaTMGe (TM = all 3d transition metals) half-Heusler compounds have been systematically investigated using first-principles calculations. The TM modification plays a determinant role in the fundamental properties. Except NaNiGe and NaCuGe, the studied materials exhibit good dynamical stability. Calculations reveal the non-magnetic semiconductor of NaScGe with a direct energy gap of 1.21 eV. Prospective spintronic applications of NaVGe and NaCrGe-NaMnGe are also suggested by their magnetic semiconductor and half-metallic behavior, respectively, where their magnetic properties follow the Slater-Pauling rule.

SUBMITTER: Vu TV 

PROVIDER: S-EPMC9479169 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature