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

4 Citations (Scopus)

Abstract

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
Volume13
Issue number8
DOIs
Publication statusPublished - 2013 Aug 5

Fingerprint

Transition metals
transition metals
Doping (additives)
Oxides
oxides
moments
trends
tendencies
magnetic moments
enthalpy
interactions
substitutes
cations
cuprous oxide
Magnetic moments
Chemical elements
Cations
Enthalpy
metals
Substitution reactions

All Science Journal Classification (ASJC) codes

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

Cite this

Soon, Aloysius ; Wallman, Joel ; Delley, Bernard ; Stampfl, Catherine. / Early transition metal dopants in cuprous oxide : To spin or not to spin. In: Current Applied Physics. 2013 ; Vol. 13, No. 8. pp. 1707-1712.
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Early transition metal dopants in cuprous oxide : To spin or not to spin. / Soon, Aloysius; Wallman, Joel; Delley, Bernard; Stampfl, Catherine.

In: Current Applied Physics, Vol. 13, No. 8, 05.08.2013, p. 1707-1712.

Research output: Contribution to journalArticle

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