Mattsson Stefan, Paulus Beate
Institute of Chemistry and Biochemistry, Physical and Theoretical Chemistry, Freie Universität Berlin, Takustr. 3, 14195, Berlin, Germany.
J Comput Chem. 2019 Apr 30;40(11):1190-1197. doi: 10.1002/jcc.25777. Epub 2019 Jan 29.
We employ density functional theory with Hubbard U correction or hybrid functionals to study the series of magnetic 3d metal trifluorides MF (M = Ti-Ni). Experimental lattice parameters are reproduced with an error margin of 0.5%-4.3%. Cooperative Jahn-Teller distortions are reproduced for MnF , but also found in TiF and CoF at smaller levels compared to MnF . Trends in electronic structure with respect to positions of the d bands are linked to the magnetic properties where M = Ti-Cr are weak magnetic Mott-Hubbard insulators, M = Fe-Ni are strong magnetic charge-transfer insulators and MnF falls in between. Our work contributes to the characterization of the relatively unknown NiF , since FeF and CoF have similar electronic and magnetic properties. However, NiF does not show a Jahn-Teller distortion as present in CoF . © 2019 Wiley Periodicals, Inc.
我们采用含哈伯德U校正的密度泛函理论或杂化泛函来研究一系列磁性3d金属三氟化物MF（M = Ti - Ni）。实验晶格参数的重现误差范围为0.5% - 4.3%。对于MnF，再现了协同 Jahn - Teller 畸变，但在TiF和CoF中也发现了这种畸变，不过与MnF相比程度较小。关于d带位置的电子结构趋势与磁性能相关，其中M = Ti - Cr是弱磁性莫特 - 哈伯德绝缘体，M = Fe - Ni是强磁性电荷转移绝缘体，而MnF介于两者之间。我们的工作有助于对相对不太为人所知的NiF进行表征，因为FeF和CoF具有相似的电子和磁性能。然而，NiF没有表现出CoF中存在的Jahn - Teller畸变。© 2019威利期刊公司
