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

Aloysius Soon, Joel Wallman, Bernard Delley, Catherine Stampfl

Research output: Contribution to journalArticle

5 Citations (Scopus)


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 Cu 2O 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.

Original languageEnglish
Pages (from-to)1707-1712
Number of pages6
JournalCurrent Applied Physics
Issue number8
Publication statusPublished - 2013 Aug 5


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physics and Astronomy(all)

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