Dimerisation, electronic structure, and magnetic properties in Ba$_6$Cr$_2$S$_{10}$ compounds: First principles studies

Quasi-one-dimensional systems are fascinating as they can exhibit very rich and interesting physics. The spin chain compound Ba$_6$Cr$_2$S$_{10}$ has been synthesised experimentally under extreme conditions recently, which has shown interesting magnetic and toroidal properties due to dimerisation. Here we have performed first principles calculations to compute the electronic structure and magnetic properties of Ba$_6$Cr$_2$S$_{10}$, which are consistent with the experimental results for the magnetic structure and properties shown in [Zhang, et al, Adv. Mat. 34 (12), 2106728 (2022)]. Moreover, based on our calculations, we can find more interesting physics, including (i) the small size of the Hubbard $U$ parameter that implies the screening effect of surrounding Ba atoms, (ii) the dimerisation of Cr atoms mainly induced by the sulfur ligands, and (iii) the next-nearest-neighbouring anti-ferromagnetic interaction along the spin chain, which could bring forward spin frustration, thus spin liquid.