One-dimensional physics of the frustrated quantum magnet PHCC

Abstract

We report a comprehensive microscopic study of the frustrated quantum magnet PHCC, (C${}_4$H${}_{12}$N${}_2$)Cu${}_2$Cl${}_6$, using density-functional band-structure calculations combined with numerical quantum many-body simulations of the underlying spin Hamiltonian. We show that the magnetism of PHCC is captured by a one-dimensional model of the frustrated spin chain with alternating nearest-neighbor couplings ($J_1=23.1$ K, $J_1^{\prime }=7.0$ K) and uniform next-nearest-neighbor couplings ($J_2=13.9$ K). This model, which can also be thought of as a zigzag ladder, provides a quantitative description of the magnetic susceptibility and the magnetization process, and accounts for the observed dispersion of the single-triplet band and its merging into a continuum near the Brillouin zone center. We also make predictions for the existence of sharp bound (anti-bound) states of two triplets, below (above) the bottom (upper) edge of the two-particle scattering continuum.

This work is dedicated to the memory of Johannes Richter

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