Related papers: A Morphotropic Phase Boundary in MA$_{1-x}$FA$_x$P…

The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…

Lead halide perovskites (MAPbX3) are known to have high refractive index and controllable bandgap, making them attractive for all-dielectric and tunable metasurfaces. Till now, perovskite metasurfaces have only been used in structural…

The antiferrodistortive (AFD) phase transition for a pseudotetragonal composition of Pb(Zr0.530Ti0.470)O3 (PZT) doped with 6% Sr has been investigated using sound velocity (4 to 320K), high resolution synchrotron X-ray powder diffraction…

We combine high-pressure x-ray diffraction, high-pressure Raman scattering, and optical microscope to investigate a series of PMN-xPT solid solutions (x=0.2, 0.3, 0.33, 0.35, 0.37, 0.4) in diamond anvil cells up to 20 GPa at 300 K. The…

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…

The vibrational modes in organic/inorganic layered perovskites are of fundamental importance for their optoelectronic properties. The hierarchical architecture of the Ruddlesden-Popper phase of these materials allows for distinct…

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and…

The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…

We report on experimental studies of the character of phase transitions in the quasi-1D organic compound (TMTSF)2PF6 in the close vicinity of the borders between the paramagnetic metal PM, antiferromagnetic insulator AF, and superconducting…

The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…

In this work we probe the sub-gap energy states within polycrystalline and single crystal lead halide perovskites to better understand their intrinsic photophysics behaviors. Through combined temperature and intensity-dependent optical…

The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…

Exciton-phonon interactions govern the optical response of semiconductors, yet disentangling multiple coupling channels in lead halide perovskites remains challenging. We investigate CsPbBr3 microcrystals using photoluminescence, Raman and…

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…

A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…

We investigate in detail the $\nu=+1$ displacement-field-tuned interacting phase diagram of $L=3,4,5,6,7$ layer rhombohedral graphene aligned to hBN (R$L$G/hBN). Our calculations account for the 3D nature of the Coulomb interaction, the…

Antiperovskite derivatives have emerged as promising candidates for optoelectronic applications. However, due to the significant computational cost, their excitonic and polaronic properties remain underexplored despite being critical for…

A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…

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…

Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…