Electronic structures and magnetism of YM2Ge2 (M = Mn–Cu): Ge-hight dependent magnetic ordering in YFe2Ge2

Abstract Structural, electronic and magnetic properties of YM 2 Ge 2 (M = Mn–Cu) family are investigated by using first-principles calculations. We found that Mn and Fe compounds display antiferromagnetic ground state, while all others compounds (YCo 2 Ge 2 , YNi 2 Ge 2 , and YCu 2 Ge 2 ) favor nonmagnetic state. The magnetic order of YFe 2 Ge 2 is the stripe antiferromagnetic in the a – b plane and antiparallelly stacked along the c -axis direction. The stability of magnetic phases is very sensitive to the height of anion from the Fe plane. The ground state translates from the stripe state to A-type antiferromagnetic order when anion height is smaller than a critical value. On the contrary, when anion height is larger than a critical value, ferromagnetic ground state is favored.