Ivan Shcherba , Volodymyr Babizhetskyy , Victor N. Antonov , Henryk Noga , Olha Zhak , Lev Bekenov , Jürgen Köhler , Reinhard K. Kremer , Bogdan Kuzhel , Marcin Jasinski
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A significant deviation from the linearity of the temperature dependence of the electrical resistance for Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>. The influence of a magnetic field on the electrical resistance of Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been studied. The X-ray absorption spectrum at the Ce L<sub>III</sub> edge and X-ray emission spectra of Ni and P at the K and L<sub>III</sub> edges have been studied experimentally and theoretically using DFT+<em>U</em> calculations. The calculations show good agreement with the experimental measurements. The effective valence of Ce in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> determined based on the Ce L<sub>III</sub> absorption spectrum is <em>ϑ</em><sub>eff</sub> ∼ 3.05.</p></div>","PeriodicalId":15726,"journal":{"name":"Journal of Electron Spectroscopy and Related Phenomena","volume":"275 ","pages":"Article 147471"},"PeriodicalIF":1.8000,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Intermediate valence behavior of the ternary cerium-nickel-phosphide Ce2Ni12P5\",\"authors\":\"Ivan Shcherba , Volodymyr Babizhetskyy , Victor N. Antonov , Henryk Noga , Olha Zhak , Lev Bekenov , Jürgen Köhler , Reinhard K. Kremer , Bogdan Kuzhel , Marcin Jasinski\",\"doi\":\"10.1016/j.elspec.2024.147471\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The crystal structure of the ternary phosphide Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> (La<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>-type structure) has been determined from X-ray powder diffraction data: full profile refinement, monoclinic symmetry, space group <em>P</em>2<sub>1</sub>/<em>m</em>, <em>a</em> = 10.7809(2) Å, <em>b</em> = 3.6869(1) Å, <em>c</em> = 13.1490(3) Å, <em>β</em> = 107.776(4)º, <em>R</em><sub>I</sub> = 0.068, <em>R</em><sub>P</sub> = 0.044, <em>R</em><sub>wP</sub> = 0.060. Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> is a ferromagnet with a Curie temperature of 5.8(5) K. A significant deviation from the linearity of the temperature dependence of the electrical resistance for Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub>. The influence of a magnetic field on the electrical resistance of Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> has been studied. The X-ray absorption spectrum at the Ce L<sub>III</sub> edge and X-ray emission spectra of Ni and P at the K and L<sub>III</sub> edges have been studied experimentally and theoretically using DFT+<em>U</em> calculations. The calculations show good agreement with the experimental measurements. The effective valence of Ce in Ce<sub>2</sub>Ni<sub>12</sub>P<sub>5</sub> determined based on the Ce L<sub>III</sub> absorption spectrum is <em>ϑ</em><sub>eff</sub> ∼ 3.05.</p></div>\",\"PeriodicalId\":15726,\"journal\":{\"name\":\"Journal of Electron Spectroscopy and Related Phenomena\",\"volume\":\"275 \",\"pages\":\"Article 147471\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-07-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Electron Spectroscopy and Related Phenomena\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0368204824000549\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"SPECTROSCOPY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electron Spectroscopy and Related Phenomena","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0368204824000549","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"SPECTROSCOPY","Score":null,"Total":0}
引用次数: 0
摘要
根据 X 射线粉末衍射数据确定了三元磷化物 Ce2Ni12P5(La2Ni12P5 型结构)的晶体结构:全剖面细化,单斜对称,空间群 P21/m,a = 10.7809(2) Å, b = 3.6869(1) Å, c = 13.1490(3) Å, β = 107.776(4)º, RI = 0.068, RP = 0.044, RwP = 0.060。Ce2Ni12P5 是一种铁磁体,居里温度为 5.8(5) K。电阻的低温部分表明 Ce2Ni12P5 中存在磁相互作用。研究了磁场对 Ce2Ni12P5 电阻的影响。利用 DFT+U 计算方法对 Ce LIII 边的 X 射线吸收光谱以及 K 和 LIII 边的 Ni 和 P 的 X 射线发射光谱进行了实验和理论研究。计算结果与实验测量结果吻合良好。根据Ce LIII吸收光谱确定的Ce2Ni12P5中Ce的有效价为ϑeff ∼ 3.05。
Intermediate valence behavior of the ternary cerium-nickel-phosphide Ce2Ni12P5
The crystal structure of the ternary phosphide Ce2Ni12P5 (La2Ni12P5-type structure) has been determined from X-ray powder diffraction data: full profile refinement, monoclinic symmetry, space group P21/m, a = 10.7809(2) Å, b = 3.6869(1) Å, c = 13.1490(3) Å, β = 107.776(4)º, RI = 0.068, RP = 0.044, RwP = 0.060. Ce2Ni12P5 is a ferromagnet with a Curie temperature of 5.8(5) K. A significant deviation from the linearity of the temperature dependence of the electrical resistance for Ce2Ni12P5 has been found. The low-temperature part of the electrical resistance indicates the presence of magnetic interactions in Ce2Ni12P5. The influence of a magnetic field on the electrical resistance of Ce2Ni12P5 has been studied. The X-ray absorption spectrum at the Ce LIII edge and X-ray emission spectra of Ni and P at the K and LIII edges have been studied experimentally and theoretically using DFT+U calculations. The calculations show good agreement with the experimental measurements. The effective valence of Ce in Ce2Ni12P5 determined based on the Ce LIII absorption spectrum is ϑeff ∼ 3.05.
期刊介绍:
The Journal of Electron Spectroscopy and Related Phenomena publishes experimental, theoretical and applied work in the field of electron spectroscopy and electronic structure, involving techniques which use high energy photons (>10 eV) or electrons as probes or detected particles in the investigation.