Related papers: Understanding the morphotropic phase boundary of p…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
Current transport in polycrystalline magnesium diboride is highly non-uniform (percolative) due to the presence of secondary phases and also due to the intrinsic anisotropy of the material. The influence of secondary phases on the transport…
Doped perovskite cobaltites (e.g., La$_{1-x}$Sr$_x$CoO$_3$) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically-interacting spin-state polarons emerge at…
Materials which can undergo slow diffusive transformations as well as fast displacive transformations are studied using the phase-field method. The model captures the essential features of the time-temperature-transformation (TTT) diagrams,…
Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the…
We investigate the phase diagrams of theoretical models describing bosonic atoms in a lattice in the presence of randomly localized impurities. By including multiband and nonlinear hopping effects we enrich the standard model containing…
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is well accepted theoretically but experiments have failed so far…
Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
We discuss Mott insulating and metallic phases of a model with $e_g$ orbital degeneracy to understand physics of Mn perovskite compounds. Quantum Monte Carlo and Lanczos diagonalization results are discussed in this model. To reproduce…
Metal halide perovskites (MHPs) are gaining increasing attention as low-cost, high-performance semiconductors for optoelectronics. In particular, their solution processing is compatible with the large-scale manufacturing of thin-film…
Piezoelectric PZT solid solutions were studied as a function of pressure and temperature. Moderate pressure is found to induce phase transitions to monoclinic phases (Cm,Cc) for Ti-rich PZT, which are the same ferroelectric phases…
Organic-inorganic hybrid perovskites (OIHPs) have recently emerged as groundbreaking semiconductor materials owing to their remarkable properties. Transmission electron microscopy (TEM), as a very powerful characterization tool, has been…
Ceramic solid solutions of PbZr(1-x)TixO3 (PZT) with compositions of about x= 0.50 are well-known for their extraordinarily large piezoelectric responses. The latter are highly anisotropic, and it was recently shown that, for the…
Hybrid organic-inorganic perovskites (HOIP) have emerged in recent years as highly promising semiconducting materials for a wide range of optoelectronic and energy applications. Nevertheless, the rotational dynamics of the organic…
We analytically estimate the locations of phase transition points in the ground state for the $\pm J$ random bond Ising model with asymmetric bond distributions on the square lattice. We propose and study the percolation transitions for two…
Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The spin and orbital phase diagram for perovskite manganites are investigated as a function of temperature and hole concentration. The superexchange and double exchange interactions dominate the ferromagnetic phases in the low and high…
First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found…