Abstract
The effect of strain on the CeNi5 system has been investigated using density functional theory (DFT). The studies have shown that localised Ce 4f and Ni 3d states carry the magnetic moment of the material. The Ce 4f moment remains relatively unchanged during strain whereas the Ni 3d moment increases as the strain becomes increasingly tensile in both the basal and non-basal directions. A significant strain-dependent interaction exists between delocalised, non-magnetic Ce 6s–Ni 4s states. A weaker group of Ni 3d–Ce 6s/Ni 4s and Ni 3d–Ni 3d interactions exist, indicating that competing localised and delocalised mechanisms act on the Ni 3d states during strain.
Highlights
Intermetallic compounds have attracted considerable interest because of both their technological versatility and the range of fundamental phenomena that they exhibit
The study has shown that, during strain, the spin moment localised on the Ni atoms changes significantly compared with those localised on the Ce atoms that remain on the Ni atoms changes significantly compared with those localised on the Ce atoms that remain relatively constant
Changes in the delocalised Ce 6s–Ni 4s interactions during strain have been shown to be significant. This was evidenced by measuring the bond order (BO) between these two components
Summary
Intermetallic compounds have attracted considerable interest because of both their technological versatility and the range of fundamental phenomena that they exhibit. The same study [5] demonstrated for the contemporary YNi5 system that a complex set of interactions exists between the spin and orbital moment.
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