Investigation of the Jahn-Teller Transition in TiF3 using Density Functional Theory

Details Investigation of the Jahn-Teller Transition in TiF3 using Density Functional Theory Investigation of the Jahn-Teller Transition in TiF3 using Density Functional Theory

2003-04-29

arxiv.org/abs/cond-mat/0304667v2

Phys. Rev. B 69, 115102 (2004)

Physics

Condensed Matter

Materials Science

7 pages, 9 figures, to appear in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.69.115102

We use first principles density functional theory to calculate electronic and magnetic properties of TiF3 using the full potential linearized augmented plane wave method. The LDA approximation predicts a fully saturated ferromagnetic metal and finds degenerate energy minima for high and low symmetry structures. The experimentally observed Jahn-Teller phase transition at Tc=370K can not be driven by the electron-phonon interaction alone, which is usually described accurately by LDA. Electron correlations beyond LDA are essential to lift the degeneracy of the singly occupied Ti t2g orbital. Although the on-site Coulomb correlations are important, the direction of the t2g-level splitting is determined by the dipole-dipole interactions. The LDA+U functional predicts an aniferromagnetic insulator with an orbitally ordered ground state. The input parameters U=8.1 eV and J=0.9 eV for the Ti 3d orbital were found by varying the total charge on the TiF$_6^{2-}$ ion using the molecular NRLMOL code. We estimate the Heisenberg exchange constant for spin-1/2 on a cubic lattice to be approximately 24 K. The symmetry lowering energy in LDA+U is about 900 K per TiF3 formula unit.

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