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Copper oxide II is a p-type semiconductor that can be used in several applications. Focusing on producing such material using an easy and low-cost technique, we followed an acetate one-pot-like route for producing a polymer precursor…
Dynamical phase separation during a solid-solid phase transition poses a challenge for understanding the fundamental processes in correlated materials. Critical information underlying a phase transition, such as localized phase competition,…
Solid state ionic approaches for modifying ion distributions in getter/oxide heterostructures offer exciting potentials to control material properties. Here we report a simple, scalable approach allowing for total control of the…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
Can we control the crystallization of solid CaCO3 from supersaturated aqueous solutions and thus mimic a natural process predicted to occur in living organisms that produce biominerals? Here we show how we achieved this by confining the…
In silico tools are important for generating novel hypotheses and exploring alternatives in de novo metabolic pathway design. However, while many computational frameworks have been proposed for retrobiosynthesis, few successful examples of…
High-temperature superconductivity is reported in a series of compositionally-complex cuprates with varying degrees of size and spin disorder. Three compositions of Y-site alloyed YBa$_2$Cu$_3$O$_{7-x}$, i.e., (5Y)BCO, were prepared using…
The Tm-Ba-Cu-O solder can be successfully used to produce a superconductive joint between MT-YBCO parts. The peculiarities of solidification, phase formation, structure transformations and electromagnetic properties of MT-YBCO soldered with…
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This technique can be used to produce efficiently both the ground state and metastable states easily reachable from a…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
We report a multi-step on-surface synthesis strategy. The first step consists in the surface-supported synthesis of metal-organic complexes, which are subsequently used as catalysts to steer on-surface alkyne coupling reactions. In…
Ice-templating is a well-established processing route for porous ceramics. Because of the structure/properties relationships, it is essential to better understand and control the solidification microstructures. Ice-templating is based on…
We study a model of YBa2Cu3O(6+y) to investigate the influence of oxygen ordering and doping imbalance on the critical temperature Tc(y) and to elucidate a possible origin of well-known feature of YBCO phase diagram: the 60-K plateau.…
Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
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,…
Phase interfaces in melting and solidification processes are strongly affected by the presence of convection in the liquid. One way of modeling their transient evolution is to couple an incompressible flow model to an energy balance in…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…