相关论文: Phase transitions in inorganic halide perovskites …
We present an extensive investigation (magnetic, electric and thermal measurements and X-ray absorption spectroscopy) of the Pr0.5Ca0.5CoO3 and (Pr1-yYy)0.7Ca0.3CoO3 (y=0.0625-0.15) perovskites, in which a peculiar metal-insulator (M-I)…
Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…
The antipolar $Pbcn$ phase of HfO$_2$ has been suggested to play an important role in the phase transition and polarization switching mechanisms in ferroelectric hafnia. In this study, we perform a comprehensive benchmark of density…
Recently ferroelectricity has been demonstrated in the family of halide perovskites: CsGeX$_3$ (X=Cl, Br, I). We develop a first-principles-based computational approach to probe finite-temperature properties of \cgb. Our computations reveal…
We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3, CH3NH3PbCl3 and CsPbI3, using relativistic density function theory. The long-range van der Waals (vdW) interactions were…
The incredible thermo-mechanical properties of biological materials arise from the microscopic scale due to a complex hierarchical mechanism, regulated by microinstabilities at the molecular level. The description of such complex structures…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted significant research interest in the application of light-absorbing material of perovskite solar cells (PSCs). Although there have been extensive studies on structural and electronic…
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced…
State-of-the-art hybrid perovskites have demonstrated excellent functionality in photovoltaics and light-emitting applications, and have emerged as a promising candidate for exciton-polariton (polariton) optoelectronics. In the strong…
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Three-dimensional-random-site-Ising-model (3D-RSIM) along with Glauber dynamics of pseudo-spins (PSs) is applied for the first time to study the relaxion-ferroelectric-phase-transition (RFPT) of perovskite-relaxor-ferroelectrics (PRFEs) in…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
Metal halide perovskite (MHP) optoelectronics may become a viable alternative to standard Si-based technologies, but the current lack of long-term stability precludes their commercial adoption. Exposure to standard operational stressors…
Perovskite solar cells (PSC) are promising potential competitors to established photovoltaic technologies due to their superior efficiency and low-cost solution processability. However, the limited understanding of the crystallization…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
Perovskite-based optoelectronic devices have shown great promise for solar conversion and other optoelectronic applications, but their long-term performance instability is regarded as a major obstacle to their widespread deployment.…
We report artifact-free CH3NH3PbI3 optical constants extracted from ultra-smooth perovskite layers without air exposure and assign all the optical transitions in the visible/ultraviolet region unambiguously based on density functional…