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The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
See also Forthcoming articles in all IUCr journals.
research papersresearch papersStrain distribution in GaN/AlN superlattices grown on AlN/sapphire templates: comparison of X-ray diffraction and photoluminescence studies
Strain in GaN/AlN SLs decreases with increasing well/barrier thickness. Interface quality impacts superlattice properties, with optimal results at 3 nm. The quantum-confined Stark effect causes red-shift in PL spectra, confirmed by DFT calculations. Understanding strain and defects is crucial for GaN/AlN SL device design.
research papersLooking at high-pressure electrides through the lens of quantum crystallography: the case of simple cubic calcium
In our study, we used theoretical quantum crystallography (QCr) methods to analyze the electron density and bonding nature of Ca-sc under extreme pressures, up to 40 GPa. Through these techniques, we have studied the electronic structure through the pressure induced electronic transitions and when the multi-center bonding (MCB) formation characteristics emerge in this HPE, leveraging the chemical information that can be extracted from the topological analysis of the electron density and the indirect measurements of atomic electronegativities. These findings demonstrate the capability of QCr to reveal the complex bonding and electronic structures of HPEs, which have so far largely been studied through theoretical models alone. This work highlights the broader applicability of QCr in HPE research, addressing the challenges in experimentally validating these phases due to the difficulty of making direct observations under high-pressure conditions. The combination of quantum computational and crystallographic data, facilitated by QCr, could bridge the gap between theoretical predictions and experimental validation, enabling a more comprehensive understanding of materials in extreme environments. [Please reduce to 1-2 sentences]
research paperstopical reviewresearch papersA new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties
At 623 K, the thermovapour treatment of calcium and tin oxides leads to the formation of the previously unknown CaSn2O4(OH)2 lamellar crystals. This phase is stable up to 973 K and has high catalytic activity and selectivity to C6+ products in the aldol condensation of acetone.
research papersDisorder- and magnetism-driven structural changes in Sm2Mn1–xGa6–yGey
High-resolution single-crystal X-ray diffraction experiments were performed for Sm2Mn1–xGa6–yGey over a wide temperature range (180–430 K). The experiments revealed significant strucural changes that are caused by structural disorder and magnetic ordering.
