Related papers: CVM studies on the atomic ordering in complex pero…
We study colloidal ordering and disordering on two-dimensional periodic substrates where the number of colloids per substrate minima is two or three. The colloids form dimer or trimer states with orientational ordering, referred to as…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
We explore features of a 3D Fermi liquid near generalized Pomeranchuk instabilities using a tractable crossing symmetric equation method. We approach the instabilities from the ordered ferromagnetic phase. We find quantum multi-criticality…
Compositionally complex ceramics (CCCs), including high-entropy ceramics (HECs) as a subclass, offer new opportunities of materials discovery beyond the traditional methodology of searching new stoichiometric compounds. Herein, we establish…
Based on extensive parallel-tempering Monte Carlo simulations, we investigate the relationship between cluster percolation and equilibrium ordering phenomena in the three-dimensional $\pm J$ random-bond Ising model as one varies the…
Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The…
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffective for new families of materials such as high entropy alloys…
We propose a new analysis of convergence for a $k$th order ($k\ge 1$) finite element method, which is applied on Bakhvalov-type meshes to a singularly perturbed two-point boundary value problem. A novel interpolant is introduced, which has…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
Of current importance for alloy design is controlling chemical ordering through processing routes to optimize an alloy's mechanical properties for a desired application. However, characterization of chemical ordering remains an ongoing…
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that compounds that have at low temperatures a single structural…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We detect the persistence of the solidification and order-disorder first-order transition lines in the phase diagram of nanocrystalline Bi$_{2}$Sr$_{2}$CaCu$_{2}$O$_{8}$ vortex matter down to a system size of less than hundred vortices. The…
The exceptional mechanical strengths of medium and high-entropy alloys have been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixings in CrCoNi alloys, resulting from short range ordering. A novel…
We investigate the quantum phases of higher-spin Kitaev models using tensor network methods. Our results reveal distinct bond-ordered phases for spin-1, spin-$\tfrac{3}{2}$, and spin-2 models. In all cases, we find translational symmetry…
Calcium stannate perovskite (CaSnO3) has been studied by Raman spectroscopy at two excitation wavelengths (514.5 nm and 632.8 nm). A new first-order order-disorder phase transition induces Raman frequency shifts and line width doubling at…
A group symmetry analysis of the low lying levels of the spin-1/2 kagom\'e Heisenberg antiferromagnet is performed for small samples up to N=27. This approach allows to follow the effect of quantum fluctuations when the sample size…
Ferroelectrics show a phase transition to a paraelectric phase at a well-defined transition temperature. Introducing disorder makes this transition diffuse, and the system becomes a relaxor. Since the degree of (dis-)order is usually…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…