Study of the pressure effects in TiOCl by ab initio calculations

Details Study of the pressure effects in TiOCl by ab initio calculations Study of the pressure effects in TiOCl by ab initio calculations

2009-05-08

arxiv.org/abs/0905.1239v1

Journal of Magnetism and Magnetic Materials 322 (2010) 1072-1075

Physics

Condensed Matter

Strongly Correlated Electrons

3 pages, 3 embedded figures, 1 table. A. Pi\~neiro, et al.,J. Magn. Magn. Mater. (2009) (accepted)

Scientific paper

10.1016/j.jmmm.2009.04.042

Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital occupied (dyz) with a large hopping integral along the b direction of the crystal. The most important magnetic coupling is Ti-Ti along the b axis. The transition temperature (Tc) has a linear evolution with pressure, and at about 10 GPa this Tc is close to room temperature, leading to a room temperature spin-Peierls insulator-insulator transition, with an important reduction of the charge gap in agreement with the experiment. On the high-pressure monoclinic phase, TiOCl presents two possible dimerized structures, with a long or short dimerization. Long dimerized state occurs above 15 GPa, and below this pressure the short dimerized structure is the more stable phase.

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