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

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 mag-netic 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 mag-netic structure of the exposed surfaces at the morphology based on the different numbers of unsaturated su-perficial 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.

Automated summary

MnWO4 compounds have attracted significant attention in the research community due to their versatile applications. This study presents a comprehensive investigation of the morphology, optical, electronic, and magnetic properties of monoclinic MnWO4 using experimental, theoretical, and computational approaches. The findings provide valuable insights into understanding and manipulating the optical/electronic/magnetic properties of MnWO4-based materials.