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Recent advances in high-throughput experimentation for combinatorial studies have accelerated the discovery and analysis of materials across a wide range of compositions and synthesis conditions. However, many of the more powerful…

Structural modelling of $operando$ pair distribution function (PDF) data of functional materials can be highly complex. To aid the understanding of complex operando PDF data, we here demonstrate a toolbox for PDF analysis. The tools include…

Thanks to the remarkable developments of ultrafast science, one of today's challenges is to modify material state by controlling with a light pulse the coherent motions that connect two different phases. Here we show how strain waves,…

We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…

Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…

A 3D layered system of charges with logarithmic interaction parallel to the layers and random dipoles is studied via a novel variational method and an energy rationale which reproduce the known phase diagram for a single layer. Increasing…

Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…

Oxygen resonant inelastic X-ray scattering has become a prominent tool for unveiling the electronic structure of solids, especially redox mechanisms in Li-rich cathode materials. A number of studies have observed a strong absorption feature…

Concentrated colloidal suspensions of nanorods often exhibit liquid-crystalline (LC) behavior. The transition to a nematic LC phase, with long-range orientational order of the particles, is usually well captured by Onsager's theory for hard…

Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…

Using a novel electrochemical phase-field model, we question the common belief that LixFePO4 nanoparticles separate into Li-rich and Li-poor phases during battery discharge. For small currents, spinodal decomposition or nucleation leads to…

The interplay of charge, spin, and lattice degrees of freedom in matter leads to various forms of ordered states through phase transitions. An important subclass of these phenomena of complex materials is charge ordering (CO), mainly driven…

We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…

Effective passivation of lithium metal surfaces, and prevention of battery-shorting lithium dendrite growth, are critical for implementing lithium-metal-anodes for batteries with increased power densities. Nanoscale surface heterogeneities…

Ferroelectric thin films present a powerful platform for next generation computing and memory applications. However, domain morphology and dynamics in buried ferroelectric stacks have remained underexplored, despite the importance for real…

RuP single crystals of MnP-type orthorhombic structure were synthesized by the Sn flux method. Temperature-dependent x-ray diffraction measurements reveal that the compound experiences two structural phase transitions, which are further…

Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…

We study the role of transition rule in high-order harmonic generation from solids driven by linearly polarized laser elds. The orientation-dependent transition dipoles can regulate the emergence of the multi-plateau structure. In the…

Rare-earth nickelates RNiO$_2$ adopting an infinite-layer phase show superconductivity once La, Pr or Nd are substituted by a divalent cation. Either in the pristine or doped form, these materials are reported to adopt a high symmetry,…

Correlating the microstructure of an energy conversion device to its performance is often a complex exercise, notably in solid oxide fuel cell (SOFC) research. SOFCs combine multiple materials and interfaces that evolve in time due to high…