Related papers: First-principles thermodynamics of CsSnI3
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…
Recent angle-resolved photoelectron spectroscopy (ARPES) measurements of the hole effective mass in CsPbBr$_3$ revealed an enhancement of $\sim$50 % compared to the bare mass computed from first principles for CsPbBr$_3$ at $T = 0 K$. This…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Hybrid organic-inorganic halide perovskites for photovoltaics have attracted research interest due to their unique material properties, but suffered from poor material stability. In this work, we investigated the surface phase diagrams of…
The halide perovskite CsPbBr$_3$ belongs to the Cs-Pb-Br material system, which features two additional thermodynamically stable ternary phases, Cs$_4$PbBr$_6$ and CsPb$_2$Br$_5$. The coexistence of these phases and their reportedly similar…
Non-toxicity and stability make two-dimensional (2D) bismuth halide perovskites better alternatives to lead-based ones for optoelectronic applications and catalysis. In this work, we synthesize sub-micron size colloidal quasi-2D Cs3Bi2I9…
One-dimensional organo-metal halide Perovskite (CH3NH3PbI3) nanorods whose diameter and length are dictated by the inner size of porous silicon nanotube templates have been grown, characterized and compared to bulk perovskites in the form…
Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…
The pure CsPbBr$_3$ perovskite is an archetypal example of a strongly anharmonic crystal that poses a major challenge for computational methods to describe its thermodynamic properties. Its lattice dynamics exhibits characteristics of a…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
The structural, thermoelectric, and optical properties of $[NH_3-(CH_2)_4-NH_3]CdCl_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff…
Solid-state cooling presents an energy-efficient and environmentally friendly alternative to traditional refrigeration technologies that rely on thermodynamic cycles involving greenhouse gases. However, conventional caloric effects face…
We characterize perovskite TiF_3, a material which displays significant negative thermal expansion at elevated temperatures above its cubic-to-rhombohedral structural phase transition at 330 K. We find the optical response favors an…
The use of mixed cation absorber composition was considered as an efficient strategy to mitigate the degradation effects in halide perovskite solar cells. Despite the reports about partial stabilization at elevated temperatures, unfavorable…
The spin degree of freedom of charge carriers in halide-perovskite semiconductors can be highly useful for information photonics applications. The Faraday effect is known to be the best indicator of paramagnetism of the material and of the…
The empty perovskite ScF3 exhibits negative thermal expansion up to 1100 K. We demonstrate that ab-initio calculations of temperature-dependent effective phonon spectra allow to quantitatively describe the behavior of this compound and the…
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…