Magnetostructural behavior in the non-centrosymmetric compound Nd₇Pd₃

Abstract

A systematic study of the physical properties and microscopic magnetism of Nd7Pd3 compound, which in the paramagnetic state crystallizes in the non-centrosymmetric hexagonal Th7Fe3-type structure (hP20-P63 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 T C is magnetoelastic: it involves a change of crystal symmetry from P63 mc to Cmc21 and leads to anisotropic changes of the unit cell parameters. While the antiferromagnetic structure is symmetry allowed in P63 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.

Binary Intermetallics in the 70 atom % R Region of Two R–Pd Systems (R = Tb and Er): Hidden, Obscured, or Nonexistent?

“…The change of the electronic structure through the substitution of Pd with a p element has also been proven as an efficient way of the structural stabilization and ordering. It is important that the electronic structure calculation of the isostructural Nd 7 Pd 3 with the 4f orbitals included in the calculation does not only show a qualitatively similar electronic structure with large DOS values around the Fermi level but further confirms their negligible role in the bonding interactions …”

“…It is important that the electronic structure calculation of the isostructural Nd 7 Pd 3 with the 4f orbitals included in the calculation does not only show a qualitatively similar electronic structure with large DOS values around the Fermi level but further confirms their negligible role in the bonding interactions. 93 …”

“…It is important that the electronic structure calculation of the isostructural Nd 7 Pd 3 with the 4f orbitals included in the calculation does not only show a qualitatively similar electronic structure with large DOS values around the Fermi level but further confirms their negligible role in the bonding interactions. 93 Distances and Bonding Analysis. In spite of high symmetry, the Er−Pd distances in Er 17 Pd 7 are distributed over a wide range from 2.799(2) to 3.678(2) Å due to the high diversity of structural fragments.…”