期刊
SCIENTIFIC REPORTS
卷 11, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41598-021-02471-0
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资金
- National Science Center of Poland [2017/27/B/ST8/01477]
- EU [POWR.03.02.00-00-I004/16]
Iron phosphates are compounds with versatile applications, and their properties depend on the role and position of iron in their structure. The crystal structure properties of a newly developed iron-phosphate compound have been studied, showing interesting magnetic and electric properties with complex crystallography. Ab initio simulations predicted antiferromagnetic coupling of iron magnetic moments and half-metallic properties in the material.
Iron phosphates are a wide group of compounds that possess versatile applications. Their properties are strongly dependent on the role and position of iron in their structure. Iron, because of its chemical character, is able to easily change its redox state and accommodate different chemical surroundings. Thus, iron-phosphate crystallography is relatively complex. In addition, the compounds possess intriguing magnetic and electric properties. In this paper, we present crystal structure properties of a newly developed iron-phosphate compound that was obtained by devitrification from iron-phosphate glass of pyrophosphate stoichiometry. Based on X-ray diffraction (XRD) studies, the new compound (Fe7P11O38) was shown to adopt the hexagonal space group P6(3) (No. 173) in which iron is present as Fe3+ in two inequivalent octahedral and one tetrahedral positions. The results were confirmed by Raman and Mossbauer spectroscopies, and appropriate band positions, as well as hyperfine interaction parameters, are assigned and discussed. The magnetic and electric properties of the compound were predicted by ab initio simulations. It was observed that iron magnetic moments are coupled antiferromagnetically and that the total magnetic moment of the unit cell has an integer value of 2 mu(B). Electronic band structure calculations showed that the material has half-metallic properties.
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