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.
Bibliographical noteFunding Information:
The authors gratefully acknowledge support by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (NRF Grant No. 2011-8-0952 ), as well as the Australian Research Council (ARC) . Computational resources have been provided by the Australian National Computational Infrastructure (NCI).
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Physics and Astronomy(all)