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J Phys Chem Lett ; 11(3): 808-817, 2020 Feb 06.
Artículo en Inglés | MEDLINE | ID: mdl-31931571


We investigate the theoretical band structure of organic-inorganic perovskites APbX3 with tetragonal crystal structure. Using D4h point group symmetry properties, we derive a general 16-band Hamiltonian describing the electronic band diagram in the vicinity of the wave-vector point corresponding to the direct band gap. For bulk crystals, a very good agreement between our predictions and experimental physical parameters, as band gap energies and effective carrier masses, is obtained. Extending this description to three-dimensional confined hybrid halide perovskite, we calculate the size dependence of the excitonic radiative lifetime and fine structure. We describe the exciton fine structure of cube-shaped nanocrystals by an interplay of crystal-field and electron-hole exchange interaction (short- and long-range parts) enhanced by confinement. Using very recent experimental results on FAPbBr3 nanocrystals, we extract the bulk short-range exchange interaction in this material and predict its value in other hybrid compounds. Finally, we also predict the bright-bright and bright-dark splittings as a function of nanocrystal size.

J Phys Condens Matter ; 25(34): 346001, 2013 Aug 28.
Artículo en Inglés | MEDLINE | ID: mdl-23883527


The magnetic anisotropy of the ferromagnetic semiconductor (Ga, Mn) (As, P) is studied in a material-specific microscopic k ⋅p approach. We calculate the electronic energy band structure of (Ga, Mn) (As, P) quaternary ferromagnetic alloys using a 40-band k ⋅p model and taking into account the s, p-d exchange interaction and the strain of the (Ga, Mn) (As, P) layer on a GaAs substrate. We determine the variations of the carrier effective masses in the strained (Ga, Mn) (As, P)/GaAs system. The magnetic anisotropy constants obtained from our simulations using a mean-field model are compared with the experimental ones determined by ferromagnetic resonance spectroscopy on a set of samples with constant manganese concentration and varying phosphorus concentration. An excellent quantitative agreement between experiment and theory is found for the uniaxial out-of-plane and cubic in-plane anisotropy parameters.