Correlated electronic states of nitrogen-based transition-metal pseudo-oxides

氮基过渡金属赝氧化物的相关电子态

• 批准号: 200712225
• 负责人: Professor Dr. Richard Dronskowski
• 金额: --
• 依托单位: Lehrstuhl für Festkörper- und Quantenchemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/200712225?language=en
• 关键词: Correlated; electronic; states; nitrogen; based

The numerical analysis of the density-functional electronic structures of the 3d transition-metal carbodiimides MNCN (with M = Mn–Cu) as confronted with experiments touching upon their optical and magnetic properties clearly indicates that their true electronic structures cannot be properly dealt with using standard (DFT) solid-state approaches. In particular, local many-electron states and also resonating-valence bond (RVB) states are very likely to be involved. We thus propose to perform a detailed theoretical study of the above family of materials, on the basis of the effective Hamiltonian crystal-field (EHCF) and RVB approaches. In particular, the optical spectra of some of the transparent MNCN and M(NCNH)2 materials (M = Fe–Ni) as well as the Mößbauer spectra of the iron compounds will be calculated in order to establish their many-electron nature. Also, the phase CuNCN will be studied both numerically and analytically such as to quantitatively model and understand the nature ofits (presumably) RVB ground state as indicated by neutron diffraction, SQUID, EPR, NMR and other spectroscopic techniques.

通过对三维过渡金属碳化二亚胺(M=Mn-Cu)的密度泛函电子结构的数值分析，结合涉及其光学和磁学性质的实验，清楚地表明，它们的真实电子结构不能用标准的(DFT)固态方法来处理。特别是，很可能涉及到局域多电子态和共振价键态(RVB)。因此，我们建议在有效哈密顿晶场(EHCF)和RVB方法的基础上，对上述材料家族进行详细的理论研究。特别是，为了确定它们的多电子性质，将计算一些透明的MNCN和M(NCNH)2材料(M=Fe-Ni)的光谱以及铁化合物的Möber Bauer谱。此外，还将对CuNCN相进行数值和解析研究，以定量模拟和理解其(可能)RVB基态的性质，如中子衍射、SQUID、EPR、核磁共振和其他光谱技术所表明的那样。