Early transition metal dopants in cuprous oxide: To spin or not to spin

• Trend study of a large range of dopants on the cation site of Cu2O.
• sp-atoms yield 0 spin; 3d dopants exhibit larger moments than 4d and 5d ones.
• Ti-doped Cu2O exhibits a substantial spin moment and low formation energy.
• Two Ti atoms in Cu2O interact antiferromagnetically, similarly to Co.

We present a trend study of a large variety of dopants at the cation site in Cu2O (i.e. substituting Cu), focussing largely on the early 3d-, 4d-, and 5d-transition metals (TMs) in which many of them are known to be non-magnetic. We also include s-, sp- and d10-metals for comparison. We find that doping with sp-elements results in zero spin moment while dopants with a partially filled d-band show a stronger tendency to magnetize and 3d-TM dopants exhibit a larger magnetic moment than most of the 4d- and 5d-TM dopants. From this trend study, we also find a correlation between their substitution enthalpy and associated interatomic relaxations. In particular, Ti-doped Cu2O appears to be an interesting system, given its “peculiar” ability to exhibit a spin moment when doped with a non-magnetic substituent like Ti. We also find that the interaction between two doped Ti atoms in Ti2:Cu2O is predominantly antiferromagnetic, and interestingly (and unexpectedly), this interaction rapidly declines as a function of inter-dopant distance, as in the case for the magnetic late-TM dopants like Co2:Cu2O.

The characteristics of doped Cu2O lattices have been investigated, and in particular, singly doped Ti in Cu2O yields a magnetic moment while the doubly doped Ti2:Cu2O is predominantly antiferromagnetic.Figure optionsDownload as PowerPoint slide