Related papers: CVM studies on the atomic ordering in complex pero…
Co3V2O8 (CVO) has a geometrically frustrated magnetic lattice, a Kagome staircase. The crystal structure consists of two inequivalent Co sites, one-dimensional chains of Co(2) spine sites, linked by Co(1) cross-tie sites. Neutron powder…
Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner…
Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…
The nonconforming virtual element method (NCVEM) for the approximation of the weak solution to a general linear second-order non-selfadjoint indefinite elliptic PDE in a polygonal domain is analyzed under reduced elliptic regularity. The…
The study of combinations of drugs/drug-schedules gained increasing attention in various therapeutic areas recently. In oncology, the aim of phase I combination clinical trial is to find the maximum tolerated combination (MTC). Many…
We perform a general study of spin ordering on the pyrochlore lattice with a 3:1 proportionality of two spin polarizations. Equivalently, this describes valence bond solid conformations of a quantum dimer model on the diamond lattice. We…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
The complex perovskite Pb2CoTeO6 (PCTO) has been prepared as polycrystalline powders by solid state reaction route, and the crystal structure and magnetic properties have been investigated using a combination of X-ray and neutron powder…
The path probability method (PPM), which is a natural extension of the cluster variation method (CVM) to a time domain, has been employed in a relaxation process of atomic configurations in alloy systems. Although the vacancy mechanism is…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
Rare earth perovskite cobaltites are increasingly recognized as materials of importance due to rich physics and chemistry in their ordered-disordered structure for the same composition. Apart from colossal magnetoresistance effect, like…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
High-entropy oxides (HEOs) are a new class of materials that are promising for a wide range of applications. Designing HEOs needs to consider both geometric compatibility and electrical equilibrium. However, there is currently no available…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
We consider doping of non-magnetic impurities in the spin-1/2, 1/5-depleted square lattice. This structure, whose undoped phase diagram offers both magnetically ordered and spin-liquid ground states, is realized physically in CaV_4O_9.…
Belitz-Kirkpatrick-Vojta (BKV) theory shows in excellent agreement with experiment that ferromagnetic quantum phase transitions (QPTs) in clean metals are generally first-order due to the coupling of the magnetization to electronic soft…
In this work we investigated the phase formation and structural ordering of Ba$_{3}$B$^{'}$Nb$_{2}$O$_{9}$ (B$^{'}$ $=$ Ca and Zn) perovskite powders obtained by a modified polymeric precursor route using X-ray powder diffraction and Raman…
Despite the simplicity of the original perovskite crystal structure, this family of compounds shows an enormous variety of structural modifications and variants. In the following, we will describe several examples of perovskites, their…
We investigate the estimation of multivariate extreme models with a discrete spectral measure using spherical clustering techniques. The primary contribution involves devising a method for selecting the order, that is, the number of…
In heavy-fermion compounds, the crossover from the localized to itinerant heavy-fermion state is observed with lowering temperature, frequently accompanied by magnetism. Ordering vectors of magnetism often vary with applying pressure or…