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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >D-d spectra of transition-metal carbodiimides and hydrocyanamides as derived from many-particle effective hamiltonian calculations
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D-d spectra of transition-metal carbodiimides and hydrocyanamides as derived from many-particle effective hamiltonian calculations

机译：从多粒子有效哈密尔顿计算得出的过渡金属碳二亚胺和氢氰胺的D-d光谱

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摘要

We apply the local many-particle method of the Effective Hamiltonian of Crystal Field (EHCF) to analyze the magnetic ground state and the low-energy excitation spectra of the transition-metal carbodiimides MNCN with M = Fe Ni. Experimentally, these materials represent a uniform group of (high-spin) antiferromagnetic, optically transparent, colored insulators with absorption lines in the visible spectrum. These findings are fully supported by the EHCF numerical modeling. In all three cases, we arrive at high-spin ground states in agreement with the results of previous magnetic measurements as well as the presence of the d d intrashell transitions for the visible absorption spectra. Remarkably enough, the EHCF approach resolves the controversial case of FeNCN which was earlier predicted to be metallic by density-functional theory even when including explicit electronic correlation (GGA+U). We also address the ground state and the low-energy excitation spectra of the transition-metal hydrocyanamides of the general formula M(NCNH)_2 with M = Fe Ni, another uniform group of optically transparent colored insulators. EHCF also arrives at high-spin ground states and visible d d intrashell transitions.
机译：我们应用有效哈密顿晶体哈密顿量法（EHCF）的局部多粒子方法，分析了M = Fe Ni的过渡金属碳二亚胺MNCN的磁性基态和低能激发光谱。实验上，这些材料代表了一组均匀的（高自旋）反铁磁，光学透明，有色绝缘体，在可见光谱中具有吸收线。 EHCF数值模型完全支持这些发现。在所有这三种情况下，我们都达到了与以前的磁测量结果以及可见吸收光谱的d d壳内跃迁的结果一致的高自旋基态。足够明显的是，EHCF方法解决了有争议的FeNCN案，即使包含显式电子相关性（GGA + U），FeNCN先前也被密度泛函理论预测为金属。我们还研究了通式为M（NCNH）_2的过渡金属氢氰酰胺的基态和低能激发光谱，其中M = Fe Ni是另一组均匀的光学透明彩色绝缘体。 EHCF还到达高旋转基态和可见的d d壳内过渡。

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