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- W1997904314 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." @default.
- W1997904314 created "2016-06-24" @default.
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- W1997904314 date "2011-09-01" @default.
- W1997904314 modified "2023-10-05" @default.
- W1997904314 title "DFT study on magnetic interaction in an orbitally degenerate Ti<sup>3+</sup>dimer complex" @default.
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- W1997904314 doi "https://doi.org/10.1088/0953-8984/23/37/375502" @default.
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