Borides with Two‐Dimensional Boron Networks

Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides

“…There are 5 compounds, CeFeB 4 , Nevertheless, these five compounds are metastable, and the energy differences between the two phases are much smaller than the convex hull distances presented in Figure 2a. According to the summary of early experimental results, 52 the α phase of CeFeB 4 exists instead of the β phase.…”

“…Note that there are other RTB 4 compounds 52 adopting the same YCrB 4 -type structure, where R is the rest of the rare-earth elements with a partially filled f shell and usually expected to be magnetic. The magnetic R element forming squashed hexagons outside the T dimers may change the magnetic behaviors of the T dimers.…”

“…Driven by the idea to seek quantum spin dimers in borides, we uncover the family of compounds with a YCrB 4 -type structure. YCrB 4 was reported to offer promising physical properties such as thermoelectricity , and high mechanical strength. − This class of materials, i.e., metal (M)–transition metal (T)–tetraborides (B 4 ), was reported by early experimental studies. , ScTB 4 (T = Fe, Co, and Ni), YTB 4 (T = V, Cr, Mn, Fe, and Co), CeTB 4 (T = Cr, Mn, Fe, and Co), and LuTB 4 (T = Cr, Fe, Co, and Ni) were briefly mentioned. − However, methods to produce single-phase samples suitable for characterization are known only for a subset of the reported compounds. On the other hand, theoretical investigations of the fundamental electronic and magnetic properties of these compounds are scarce, even for the prototypical YCrB 4 . ,, Previous first-principles calculations for YCrB 4 show nonmagnetic (NM) , and semiconducting ,, behavior.…”