Competing crystal and magnetic structures in Gd5Ge4

TitleCompeting crystal and magnetic structures in Gd5Ge4
Publication TypeJournal Article
Year of Publication2010
AuthorsPaudyal D, Mudryk Y, Pecharsky VK, Gschneidner KA
Journal TitlePhysical Review B
Date Published10/06
ISBN Number1098-0121
Accession NumberISI:000282568600003

From formation energy calculated as a function of shear displacement of neighboring slabs in Gd5Ge4, we confirm stability of Pu5Rh4-type and Tm5Si2Sb2-type structures in addition to the well known orthorhombic O(I) and O(II) structures. The former two structures are more stable when some of the Ge sites are substituted by Ga or Sb, respectively. The sizes as well as the valence electron concentrations of the substituting atoms play important role in the preferred replacements of the Ge atoms in the Pu5Rh4-type and Tm5Si2Sb2-type structures. The calculations of band structure and exchange interactions reveal that the O(I), Pu5Rh4-type, and Tm5Si2Sb2-type structures have ferromagnetic ground states, but the ground state of the O(II)-type structure is antiferromagnetic.

URL<Go to ISI>://000282568600003
Alternate JournalPhys Rev B