Hamiltonian fully hybridized

DIFFERENT ORBITAL SYMMETRIES FULLY HYBRIDIZED HAMILTONIAN... 

In Table 4 we report the structural parameters that define the equilibrium tetragonal structure for each Hamiltonian examined. In addition, we report the value of the spontaneous polarisation P calculated at both equilibrium and experimental structures of the two phases. Comparison with experiment [100, 102-104] enables us to identify the functional that best describes the fully distorted phase. As described in the previous sections, accurate results are achieved in the calculations only when the electronic, structural and dis-tortional properties of the material are reproduced simultaneously by the Hamiltonian under investigation. We have shown earher that each of these observables varies appreciably as a function of the mixing parameter in the hybrid F-BLYP series. The tetragonal phases of BaTiOs and KNbOs provide... 

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