First-principles study on the NMR shielding of transition metal semiconductors

• Published in: Solid state communications Vol. 366-367; p. 115148
• Main Authors: Xu, Chen, Xiang, Yunfei, Shi, Chenglong
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2023
• Subjects: Chemical shift; Isotropic shielding; Nuclear Magnetic Resonance; Occupied and empty states; Transition metal semiconductor; Nuclear Magnetic Resonance; Occupied and empty states; Chemical shift; NMR; Transition metal semiconductor; Isotropic shielding
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2023.115148

The theoretical calculation of chemical shielding can help us understand the information of nuclear magnetic resonance experiment more deeply. In this work, three different functionals had been used to study the isotropic shielding of various transition metal nuclei. The predicted trend of our theoretical results matched the experimental results well. It was found that the large (more than 2000 ppm) variation of measured 93Nb and 51V chemical shifts were mainly determined by the occupied and empty states of d orbitals. Furthermore, the effect of the energy differences between the occupied and empty states of d orbitals had been discussed as well. This work is helpful to understand the sources and differences of chemical shifts of certain nuclei in transition metal semiconductors. •The solid-state chemical shifts of transition metal nuclei have been systematically calculated.•Both occupied and empty states of d orbital contribute to the chemical shielding.•The energy difference of occupied and empty states contributes to chemical shielding.