Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of hexagonal M2Mo3O8 (M=Fe, Mn) polar magnets. Our experimental data are consistent with the room temperature structure belonging to the space group P63mc for both compounds. The experimental structural and electronic properties are well reproduced within DFT+eDMFT method, thus establishing its predictive power in the paramagnetic phase. With decreasing temperature, both compounds undergo a magnetic phase transition and we argue that this transition is concurrent with a structural phase transition (symmetry change from P63mc) in the Fe compound and an isostructural transition (no symmetry change from P63mc) in the Mn compound. Unusual behavior of electronic d-d transitions in Fe2+ ions has been observed and may be related to electronic phase transition.
In article number, 1802820 (https://onlinelibrary.wiley.com/doi/10.1002/aenm.201802820), by Jacqueline M. Cole and co-workers, a ‘design-to-device’ strategy is employed to systematically engineer panchromatic optical absorption for dye-sensitized solar cell applications. The cover shows how a series of algorithmically encoded forms of structure-property relationships act as molecular engineering machinery to sift through 9431 chemicals, until a few reach the ‘winning platform’; these predictions are experimentally validated. Image designed by Helen Towrie (STFC).