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تسجيل مستخدم جديدLocalised Wannier orbital basis for the Mott insulators GaV4S8 and GaTa4Se8
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We study the electronic properties of GaV4S8 (GVS) and GaTaSe8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground state show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their bandstructures, calculated with Density Functional Theory methods, we compute an effective tight binding Hamiltonian in a localised Wannier basis set, for each one of the two compounds. The localised orbitals provide a very accurate representation of the bandstructure, with hopping amplitudes that rapidly decrease with distance. We estimate the super-exchange interactions and show that the Coulomb repulsion with the Hunds coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic Dynamical Mean Field Theory studies of strong correlation effects in this family compounds.
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