Related papers: Local Structure of Functional Solids
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
The crystalline structure of minerals due to the highly ordered assembly of its constituent atoms, ions or molecules confers a considerable hardness and brittleness to the materials. As a result, they are generally subject to fracture. Here…
All solids yield under sufficiently high mechanical loads. Below yield, the mechanical responses of all disordered solids are nearly alike, but above yield every different disordered solid responds in its own way. Brittle systems can…
Nematicity is a well known property of liquid crystals and has been recently discussed in the context of strongly interacting electrons. An electronic nematic phase has been seen by many experiments in certain strongly correlated materials,…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
The past few decades have made clear that the properties and performances of emerging functional and quantum materials can depend strongly on their local atomic and/or magnetic structure, particularly when details of the local structure…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The cuprate material BSCCO-2212 is believed to be doped by a combination of cation switching and excess oxygen. The interstitial oxygen dopants are of particular interest because scanning tunnelling microscopy (STM) experiments have shown…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
Due to the intertwining between electronic nematic and elastic degrees of freedom, lattice defects and structural inhomogeneities commonly found in crystals can have a significant impact on the electronic properties of nematic materials.…
We calculate the degree to which the final structure of the local groundstate in a liquid is a function of the strength of a perturbing potential applied during energy minimization. This structural susceptibility is shown to correlate well…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
We review recent developments in the theory and phenomenology of polarized structure functions. We summarize recent experimental data on the proton and deuteron structure function $g_1$, and their impact on the understanding of polarized…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
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…
This article reviews the static and dynamic properties of spontaneous superstructures formed by electrons. Representations of such electronic crystals are charge density waves and spin density waves in inorganic as well as organic low…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…