Magnetoelastic interaction in the two-dimensional magnetic material MnPS${}_3$ studied by first principles calculations and Raman experiments

Abstract

We report experimental and theoretical studies on the magnetoelastic interactions in MnPS${}_3$. Raman scattering response measured as a function of temperature shows a blue shift of the Raman active modes at 120.2 and 155.1 cm${}^{-1}$, when the temperature is raised across the antiferromagnetic-paramagnetic transition. Density functional theory (DFT) calculations have been performed to estimate the effective exchange interactions and calculate the Raman active phonon modes. The calculations lead to the conclusion that the peculiar behavior with temperature of the two low energy phonon modes can be explained by the symmetry of their corresponding normal coordinates which involve the virtual modification of the super-exchange angles associated with the leading antiferromagnetic (AFM) interactions.

Main: 9 pages, 7 figures. Supplementary : 5 pages, 4 figures

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Magnetic 2D materials and heterostructures
• Coupling the valley degree of freedom to antiferromagnetic order
• Magnetoelectric MnPS3 thiophosphate as a new candidate for ferrotoroidicity

Cited by in corpus (3)

• Direct imaging of antiferromagnetic domains and anomalous layer-dependent mirror symmetry breaking in atomically thin MnPS${}_3$
• Vibrational properties of CuInP2S6 across the ferroelectric transition
• Calculating spin-lattice interactions in ferro- and antiferromagnets: the role of symmetry, dimension and frustration