Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4

Abstract

Manganese tungstate (MnWO4) compounds have gathered tremendous interest in the research community due to their wide range of applications. Herein, we show a comprehensive experimental, theoretical and computational study aimed at providing an in-depth understanding of the morphology as well as optical, electronic and magnetic properties of monoclinic MnWO4. In order to evaluate such properties together with the geometry and vibrational frequencies of these materials, first-principles calculations were used at the DFT level. The synthesis and analysis of these properties were then featured by (i) the composition, geometry, and electronic and magnetic structure of the exposed surfaces at the morphology based on the different numbers of unsaturated superficial Mn and W cations (local coordination, i.e., clusters) of each surface, and (ii) the determination of the energy profiles associated with the transformation process between different morphologies. Additionally, we used a combination of theories and simulations to link experimental results to a prediction of the corresponding properties. These system-specific findings at the atomic level provide a powerful insight for understanding and tuning optical/electronic/magnetic properties of MnWO4-based materials.