Related papers: CVM studies on the atomic ordering in complex pero…
The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this…
We present a simple ionic model which successfully reproduces the various types of compositional long-range order observed in a large class of complex insulating perovskite alloys. The model assumes that the driving mechanism responsible…
To describe chemical ordering in solid solutions systems Warren-Cowley short-range parameters are ordinarily used. However, they are not directly suited for application to long-range ordered systems, as they do not converge to zero for…
We analyze the crystal orientation-dependent polarization state of extreme ultraviolet (XUV) high-order harmonics from bulk magnesium oxide crystals subjected to intense linearly polarized laser fields. We find that only along high-symmetry…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Structural, magnetic and electric properties of a metal-ordered perovskite YBaMn2O6 have been studied by means of powder X-ray diffraction, DSC, magnetic susceptibility, and electric resistivity. It is found that this material undergoes a…
Phase separation of sequence-disordered liquid crystalline polymers, a promising class of technological and biological relevance, is studied by field theory, and thermodynamic mechanisms responsible for orientational ordering observed in…
A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…
We employ polarization-resolved electronic Raman spectroscopy and density functional theory to study the primary and secondary order parameters, as well as their interplay, in the charge density wave (CDW) state of the kagome metal AV3Sb5.…
Switchable order parameters in ferroic materials are essential for functional electronic devices, yet disruptions of the ordering can take the form of planar boundaries or defects that exhibit distinct properties. Characterizing the…
This work investigates the origins of cation ordering of double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B'…
Perturbed lattices provide simple models for studying many physical systems. In this paper we study the distribution of Voronoi chains, blocks, and clusters with prescribed combinatorial features in the perturbed square lattice,…
Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…
We report the understanding of the electronic band structure of $Cs_4CuSb_2Cl_{12}$ perovskite through first-principles density-functional theory calculations. We find that the most stable state has the antiferromagnetic configuration where…
A new approach in the investigation of the order parameter behaviour near ferroelectric phase transition point is suggested. The short range and dipole interactions between particles are taken into account. The logarithmic corrections and…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…
Order parameter fluctuations (the largest cluster size distribution) are studied within a three-dimensional bond percolation model on small lattices. Cumulant ratios measuring the fluctuations exhibit distinct features near the percolation…
The crystal structure of the MAPbI$_3$ hybrid perovskite forms an intricate electrostatic puzzle with different ordering patterns of the MA molecules at elevated temperatures. For this perovskite three published model Hamiltonians based on…