title: DFT study on magnetic interaction in an orbitally degenerate Ti3+ dimer complex.
abstract: The magnetic interaction in an orbitally degenerate transition metal dimer complex is investigated using a typical example of a d(1)-d(1) dimer complex, the Ti2Cl9(3-) cluster. The local orbital functions are defined by linear combinations of the molecular orbital functions which are calculated by density functional theory (DFT). In the DFT calculation, the Perdew-Burke-Ernzerhof (PBE) functional and hybrid PBE0 functional are utilized. The matrix elements of the effective Hamiltonian of the d-electrons are evaluated by the DFT calculation except for one parameter which is determined by comparing the zero-temperature magnetic susceptibility in the direction along the c axis χ(∥) with the experimental result. By the calculation with the PBE0 functional, the zero-temperature magnetic susceptibility in the perpendicular direction χ(⊥) and the temperature dependence of the susceptibilities in both directions agree with the experiment. On the other hand, by the calculation with the PBE functional, χ(⊥) is smaller than the experimental values because the on-site potential is underestimated.
authors: Department of Integrated Sciences in Physics and Biology, College of Humanities and Sciences, Nihon University, Setagaya-ku, Tokyo, Japan. hsuzuki@phys.chs.nihon-u.ac.jp
authors: H
authors: H
authors: Suzuki
authors: B
authors: B
authors: Delley
authors: C
authors: C
authors: Satoko
mesh_terms: D002713:Chlorine / Q000737:chemistry*; D004058:Diffusion; D004583:Electrons; D008280:Magnetics; D008956:Models, Chemical; D011789:Quantum Theory; D014025:Titanium / Q000737:chemistry*
chemical_list: D002713:Chlorine; D014025:Titanium