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Abstract
The magnetic properties response of the layered hybrid material copper hydroxide acetate Cu2(OH)3CH3COO·H2O is studied as a function of the applied pressure within first-principles molecular dynamics. We are able to elucidate the interplay between the structural properties of this material and its magnetic character, both at the local (atomic) level and at the bulk level. We performed a detailed analysis of the intralayer spin configurations occurring for each value of the imposed projection along the z-axis for the total spin and of the applied pressure. The transition from an antiferromagnetic to a ferromagnetic state at high pressure (above 3 GPa) goes along with a vanishing difference between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers.
Highlights
IntroductionCopper hydroxide acetate Cu2(OH)3CH3COO·H2O (CuOHAc) is the precursor of a whole class of hybrid organic–inorganic materials that are made of inorganic sheets separated by alkyl chains (such as alkyl sulfates and carboxylates) or conjugated molecules (such as fluorene phosphonates) [1,2,3]
Copper hydroxide acetate Cu2(OH)3CH3COO·H2O (CuOHAc) is the precursor of a whole class of hybrid organic–inorganic materials that are made of inorganic sheets separated by alkyl chains or conjugated molecules [1,2,3]
We provided an exploratory insight into CuOHAc bonding and magnetic properties changes in response to an applied external pressure [6,7]
Summary
Copper hydroxide acetate Cu2(OH)3CH3COO·H2O (CuOHAc) is the precursor of a whole class of hybrid organic–inorganic materials that are made of inorganic sheets separated by alkyl chains (such as alkyl sulfates and carboxylates) or conjugated molecules (such as fluorene phosphonates) [1,2,3]. The interest in Cu2(OH)3X systems stems from their tunable magnetic properties, strongly dependent on the nature of the organic ligands. CuOHAc exhibits (when seen as a bulk material) 3D antiferromagnetic (AF) interlayer character and (within each layer) a weak ferromagnetic (F) intralayer (2D) character. The use of pressure is a valuable and practical tool to tune the magnetic behavior of this lamellar hybrid material [4].
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