Large exchange anisotropy in quasi-one-dimensional spin-1/2 fluoride antiferromagnets with a d(z(2))(1) ground state

作者：Kurzydlowski D^*; Grochala W

来源：PHYSICAL REVIEW B, 2017, 96(15): 155140.

DOI：10.1103/PhysRevB.96.155140

Hybrid density functional calculations are performed for a variety of systems containing d(9) ions (Cu2+ and Ag2+) and exhibiting quasi-one-dimensional magnetic properties. In particular, we study fluorides containing these ions in a rarely encountered compressed octahedral coordination that forces the unpaired electron into the local d(z(2)) orbital. We predict that such systems should exhibit exchange anisotropies surpassing that of Sr2CuO3, one of the best realizations of a one-dimensional system known to date. In particular, we predict that the interchain coupling in the Ag2+-containing [AgF][BF4] system should be nearly four orders of magnitude smaller than the intrachain interaction. Our results indicate that quasi-one-dimensional spin-1/2 systems containing chains with spin sites in the d(z(2))(1) local ground state could constitute a versatile model for testing modern theories of quantum many-body physics in the solid state.

• 出版日期2017-10-26