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

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Abstract

Nuclear magnetic resonance, hyperfine field, magnetic and optoelectronic properties of BiMPO5 (M=Ni, Co and Mn) and BiM2PO6 (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-(3dx2 − y2) 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 31P spin shielding (Knight shielding K (%)) shows a good agreement with the reported experimental value for BiMn2PO6 compound. The optoelectronic and magnetic properties indicate that these materials can be used in the magnetic and optical devices.

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Acknowledgements

We thank Prof. Blaha of Vienna University of Technology, Austria, for their help in the use of Wien2k.

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Authors and Affiliations

  1. Faculty of Physics and Nuclear Engineering, Shahrood University of Technology, P. O. Box 3619995161, Shahrood, Iran

    F. Amiri-Shookoh & H. Tavakoli-Anbaran

  2. Department of Physics, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran

    H. A. Rahnamaye Aliabad & M. Samsami

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  1. F. Amiri-Shookoh
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All authors read and approved the final manuscript. F. Amiri-Shookoh performed the computations by using Wien2k software. H. A. Rahnamaye Aliabad supervised the findings of this work and wrote the manuscript. H. Tavakoli-Anbaran performed formal analysis and writing- review and editing. M. Samsami performed formal analysis and writing- review and editing.

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Amiri-Shookoh, F., Rahnamaye Aliabad, H.A., Tavakoli-Anbaran, H. et al. Optical, electronic structure, magnetic, NMR and hyperfine field properties of BiMPO5 and BiM2PO6 compounds (M=Ni, Co, Mn, Cu): a comparative DFT study. Opt Quant Electron 54, 350 (2022). https://doi.org/10.1007/s11082-022-03741-5

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