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

Structural, electronic and magnetic properties of YM2Ge2 (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 (YCo2Ge2, YNi2Ge2, and YCu2Ge2) favor nonmagnetic state. The magnetic order of YFe2Ge2 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. (C) 2016 Elsevier B.V. All rights reserved.