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Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top-down approach by decoding genomic building blocks of…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Investigating the main determinants of the mechanical performance of metals is not a simple task. Already known physical inspired qualitative relations between 2D microstructure characteristics and 3D mechanical properties can act as the…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
The systematic diagnosis of band topology enabled by the method of "symmetry indicators" underlies the recent advances in the search for new materials realizing topological crystalline insulators. Such an efficient method has been missing…
Periodic point sets model all solid crystalline materials (crystals) whose atoms can be considered zero-sized points with or without atomic types. This paper addresses the fundamental problem of checking whether claimed crystals are novel,…
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…
Conventional metalenses control light by varying meta-atom geometry, a design strategy that inherently couples phase modulation to structural dimensions and exacerbates chromatic dispersion. Here, we break this paradigm by decoupling phase…
Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
This monograph introduces key concepts and problems in the new research area of Periodic Geometry and Topology for materials applications.Periodic structures such as solid crystalline materials or textiles were previously classified in…
Harnessing the recent advance in data science and materials science, it is feasible today to build predictive models for materials properties. In this study, we employ the data of high-throughput quantum mechanics calculations based on…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
A complete set of all optical phonon modes predicted by symmetry for bixbyite structure indium oxide is reported here from a combination of far-infrared and infrared spectroscopic ellipsometry, as well as first principle calculations.…