Abstract
We study TiOCl as an example of an S = 1/2 layered Mott insulator. From our analysis of susceptibility data, combined with local-density-approximation (LDA) and LDA + U band-structure calculations, we conclude that orbital ordering produces quasi-one-dimensional spin chains and that TiOCl is an example of Heisenberg chains that undergo a spin-Peierls transition. The energy scale is an order of magnitude larger than that of previously known examples. The effects of nonmagnetic Sc impurities are explained using a model of broken finite chains.
| Original language | English |
|---|---|
| Article number | 020405 |
| Pages (from-to) | 204051-204054 |
| Number of pages | 4 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 67 |
| Issue number | 2 |
| State | Published - Jan 1 2003 |