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For over a century, the structure of materials has been described by a combination of rotations, rotation-inversions and translational symmetries. By recognizing the reversal of static structural rotations between clockwise and…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
The comments of Guseinov on our recent paper (Czech. J. Phys., 52 (2002)1297) have been analyzed critically. It is shown that his comments are irrelevant and also unjust. In contrast to his comment, it is proved that the presented formulae…
Redundancies are pointed out in the widely used extension of the crystallographic concept of Bravais class to quasiperiodic materials. Such pitfalls can be avoided by abandoning the obsolete paradigm that bases ordinary crystallography on…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
In a recent paper [T. Shang et al., Phys. Rev. B 107, 224504 (2023)], the authors study the physical properties of TaReSi compounds having Ima2 structure. This noncentrosymmetric structure is proposed to be the source of topological…
It is shown theoretically that a nonchiral, two-dimensional array of metallic spheres exhibits optical activity as manifested in calculations of circular dichroism. The metallic spheres occupy the sites of a rectangular lattice and for…
Bimetallic nanoparticles (often known as nanoalloys) with core-shell arrangement are of special interest in several applications, such as in optics, catalysis, magnetism and biomedicine. Despite wide interest in applications, the physical…
Understanding the out-of equilibrium behaviour of point defects in crystals, yields insights into the nature and fragility of the ordered state, as well as being of great practical importance. In some rare cases defects are spontaneously…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…
Polar metals and noncentrosymmetric superconductors are exceptionally rare, yet their broken inversion symmetry can give rise to emergent electronic phenomena including mixed singlet-triplet superconducting pairing. As only a few such…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We report the fabrication of artificial unidimensional crystals exhibiting an effective bulk second-order nonlinearity. The crystals are created by cycling atomic layer deposition of three dielectric materials such that the resulting…
Solid solutions of SiO2 and B2O3 in Li2O 2SiO2 are synthesized and characterized for the first time. Their structure and crystallization mechanisms are investigated employing a combination of simulations at the density functional theory…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are promising platforms for low dimensional superconductivity. However, in conventional intercalated systems, achieving a high superconducting transition temperature (Tc) often…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…