Shankhari Pritam, Zhang Yuemei, Stekovic Dejan, Itkis Mikhail E, Fokwa Boniface P T
Department of Chemistry, ‡Center for Nanoscale Science and Engineering, and §Department of Chemical and Environmental Engineering, University of California , Riverside, California 92521, United States.
Inorg Chem. 2017 Nov 6;56(21):12674-12677. doi: 10.1021/acs.inorgchem.7b01758. Epub 2017 Oct 11.
Materials "design" is increasingly gaining importance in the solid-state materials community in general and in the field of magnetic materials in particular. Density functional theory (DFT) predicted the competition between ferromagnetic (FM) and antiferromagnetic (AFM) ground states in a ruthenium-rich TiCoB-type boride (HfMnRuB) for the first time. Vienna ab initio simulation package (VASP) total energy calculations indicated that the FM model was marginally more stable than one of the AFM models (AFM1), indicating very weak interactions between magnetic 1D Mn chains that can be easily perturbated by external means (magnetic field or composition). The predicted phase was then synthesized by arc-melting and characterized as HfMnRuB (x = 0.27). Vibrating-scanning magnetometry shows an AFM ground state with T ≈ 20 K under low magnetic field (0.005 T). At moderate-to-higher fields, AFM ordering vanishes while FM ordering emerges with a Curie temperature of 115 K. These experimental outcomes confirm the weak nature of the interchain interactions, as predicted by DFT calculations.
