Magnetostructural behavior in the non-centrosymmetric compound Nd 7 Pd 3
A systematic study of the physical properties and microscopic magnetism of Nd 7 Pd 3 compound, which in the paramagnetic state crystallizes in the non-centrosymmetric hexagonal Th 7 Fe 3 -type structure [hP20-P6 3 mc; with a = 10.1367(1) Å and c = 6.3847(1) Å at 300 K], confirms multiple magnetic ordering transitions that occur upon cooling. Antiferromagnetic transition is observed at T N = 37 K, which is followed by ferromagnetic transformation at T C = 33 K. The first-order magnetic transition at TC is magnetoelastic: it involves a change of crystal symmetry from P6 3 mc to Cmc2 1 and leads to anisotropic changes of the unit cell parameters. While the antiferromagnetic structure is symmetry allowed in P6 3 mc, the ferromagnetic structure with magnetic moments along the a-direction of the original hexagonal unit cell induces the first order transition to Cmc21. Density functional theory calculations confirm the experimentally observed ground state with the a-axis as the easy magnetization direction.