Tuning Magnetic Properties with Pressure in Hybrid Organic–Inorganic Materials: The Case of Copper Hydroxide Acetate

Abstract

The magnetic response and related spin topology of the hybrid organic–inorganic material copper hydroxide acetate Cu2(OH)3(CH3COO)·H2O are studied as a function of an applied external pressure within first-principles approaches. We show that structural changes induced by high pressure affect the Cu–O–Cu angles, particularly when the bridging O atom belongs to the CH3COO chains, with a sharp transition occurring above 2.75 GPa. These geometrical modifications are responsible for a transition from an antiferromagnetic (at the ambient pressure ground state) to a ferromagnetic state at high pressure (∼7 GPa). Our results are in agreement with the experimental outcome. They provide a guideline for applications of these composite systems in nanoelectronics and disclose new frontiers in the design of memory devices based on this family of hybrid lamellar materials.