Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO5 and BiM2PO6 compounds (M=Ni, Co, Mn, Cu): a comparative DFT study

Nuclear magnetic resonance, hyperfine field, magnetic and optoelectronic properties of BiMPO۵ (M=Ni, Co and Mn) and BiM۲PO۶ (M=Zn, Cu and Mn) compounds are studied by the first principle calculations. In this work, the results of density of states, NMR spectra, spin magnetic moment, spin magnetic susceptibility, hyperfine field, complex dielectric function and electron energy loss spectroscopy (EELS) are presented. The results show that the electronical nature of compounds is insulator or semiconductor. The magnetic and optoelectronic properties of compounds not only originate from the M-(۳dx۲ − y۲) states in the top of the valence band, but also the isotropic magnetic shielding, spin magnetic moments and total hyperfine field of M elements originate from these states. The calculated ۳۱P spin shielding (Knight shielding K (%)) shows a good agreement with the reported experimental value for BiMn۲PO۶ compound. The optoelectronic and magnetic properties indicate that these materials can be used in the magnetic and optical devices.

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