| 标题 |
Electronic Structure of the NaVP2O7 and NaFeP2O7 Pyrophosphates: X-Ray, Photoelectron, NMR Spectra, and Band Calculations
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Uvarov, VM; Urubkov, IV; Urubkova, EV; Klimov, VV; Khyzhun, OYu; Trachevs'kyy, VV; , A complex approach based On using x-ray fluorescence, x-ray photoelectron, and NMR spectra as well as band calculations within the LAPW approximation is applied to NaVP2O7, and NaFeP2O7 electronic-structure study. The calculation outcomes are in a good agreement with experimental data. The valence-bands structure, charge and spin states of atoms forming pyrophosphates are studied. As revealed, the switching from NaVP2O7 to NaFeP2O7, induced magnetic moments of phosphor and oxygen atoms grows in several times that is caused by a strong spin polarization of iron 3d-electrons; in NMR spectra this phenomenon shows up as abnormally huge chemical line shift of phosphor of NaFeP2O7 compound. |
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(2025-6-4)
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