Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study.

@article{Hunt2018InterplayOC,
  title={Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study.},
  author={Diego Hunt and Mat{\'i}as Jobb{\'a}gy and Dami{\'a}n A Scherlis},
  journal={Inorganic chemistry},
  year={2018},
  volume={57 9},
  pages={
          4989-4996
        }
}
In this work we present a systematic computational study of the structural and magnetic properties of a layered family of Co(II) hydroxichlorides, obeying to the general formula Co(OH)2- xCl x(H2O) y. This solid contains both octahedral and tetrahedral cobalt ions, displaying a complex magnetic order arising from the particular coupling between the two kinds of metallic centers. Here, supercells representing concentrations of 12, 20, and 40% of tetrahedral sites were modeled consistently with… CONTINUE READING

Topics from this paper.