Abstract
The Gd${}_{5}$Ge${}_{3}$ compound prepared using high-purity gadolinium undergoes a structural deformation from hexagonal Mn${}_{5}$Si${}_{3}$-type structure into a new orthorhombic crystal structure. The temperature of the structural transition coincides with the Ne\'el temperature (${T}_{\mathrm{N}}$), confirming the coupling between magnetism and crystal structure. The same intermetallic compound prepared using a commercial grade of gadolinium shows only a minor orthorhombic structural deformation at ${T}_{\mathrm{N}}$, which is 19 K lower than that of a Gd${}_{5}$Ge${}_{3}$ sample prepared from the high-purity Gd. The first-principles electronic structure calculations confirm the antiferromagnetic orthorhombic structure as the ground state of Gd${}_{5}$Ge${}_{3}$ and show that interstitial impurities affect the strength of the antiferromagnetic interactions.
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