Related papers: CVM studies on the atomic ordering in complex pero…
Cation ordering is most common process detected in A$_{3}$B'B"$_{2}$O$_{9}$-based complex perovskites. Some important physical features of this system are due to the B-site ordering at long and short range. For microwave applications as…
We exploit the Quantum Cluster Variational Method (QCVM) to study the $J_1$-$J_2$ model for quantum Ising spins. We first describe the QCVM and discuss how it is related to other Mean Field approximations. The phase diagram of the model is…
The phase-ordering kinetics of a bulk uniaxial nematic liquid crystal is addressed using techniques that have been successfully applied to describe ordering in the O(n) model. The method involves constructing an appropriate mapping between…
Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms of composition and local organization. In particular, the existence of…
As pointed out by Linus Pauling in his classic work on the relationship between crystal packing and ionic radius ratio, a difference in atomic size can be accommodated more readily by an ordered structure than by a disordered one. Because…
A relational dataset is often analyzed by optimally assigning a label to each element through clustering or ordering. While similar characterizations of a dataset would be achieved by both clustering and ordering methods, the former has…
The dielectric and structural order-disorder properties of as-sintered complex perovskite (x)Pb(In1/2Nb1/2)O3:(1-x)Pb(Mg1/3Nb2/3)O3 ceramics are highly influenced by the quantity of Pb(In1/2Nb1/2)O3 (PIN). High PIN quantity causes the…
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…
Using a phase field crystal model we study the structure and dynamics of a drop of colloidal suspension during evaporation of the solvent. We model an experimental system where contact line pinning of the drop on the substrate is…
A cyclically ordered quiver is a quiver endowed with an additional structure of a cyclic ordering of its vertices. This structure, which naturally arises in many important applications, gives rise to new powerful mutation invariants.
We have performed a systematic study quantifying the variation of solitary wave behavior from that of an ordered cloud resembling a "crystalline" configuration to that of a disordered state that can be characterized as a soliton "gas". As…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
In this paper we have considered a simple lattice gas model of chemisorbed monolayer which allows for the harmonic fluctuations of the bond length between the adsorbate atom and the surface site. The model also involves a short-ranged…
We consider the formation of order in a quasi-two-dimensional (quasi-2D) anti-ferromagnetic spin-1 condensate quenched from an easy-axis (EA) to an easy-plane (EP) nematic phase. We define the relevant order parameter to quantify the…
Using both analytical arguments and detailed numerical evidence we show that the first order transition in the type-I 2D Abelian Higgs model can be understood in terms of the statistical mechanics of vortices, which behave in this regime as…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We investigate the continuum q-Potts model at its transition point from the disordered to the ordered regime, with particular emphasis on the coexistence of disordered and ordered phases in the high-q case. We argue that occurrence of phase…
Single phase polycrystalline sample of perovskite Sr2TiMnO6 (STMO) has been successfully synthesized via solid state reaction route. Its detailed structural and physical properties have been studied using x-ray diffraction, transmission…
Single crystal X-ray diffraction measurements were performed on one-dimensional mixed valence vanadium bronze $\beta$-SrV$_6$O$_{15}$ in which a metal-insulator transition exists at 170 K. Above 170 K the P2$_1$/a structure with zigzag…