相关论文: Phase transitions in inorganic halide perovskites …
The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle picture can breakdown. However, this limit is commonly restricted…
Perovskite materials have become ubiquitous in many technologically relevant applications, ranging from catalysts in solid oxide fuel cells to light absorbing layers in solar photovoltaics. The thermodynamic phase stability is a key…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
Halide perovskite and elpasolite semiconductors are extensively studied for optoelectronic applications due to their excellent performance together with significant chemical and structural flexibility. However, there is still limited…
We present a strategy combining machine learning and first-principles calculations to achieve highly accurate nuclear quadrupolar coupling constant predictions. Our approach employs two distinct machine-learning frameworks: a…
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.…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…
Realistic finite temperature simulations of matter are a formidable challenge for first principles methods. Long simulation times and large length scales are required, demanding years of compute time. Here we present an on-the-fly machine…
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…
Despite the tremendous interest in halide perovskites in solar cells, the reason that the all-inorganic perovskite CsPbI$_3$ is unstable at room temperature remains mysterious. Here single-crystal X-ray diffraction and powder pair…
Perovskite structured materials contain myriad tunable ordered phases of electronic and magnetic origin with proven technological importance and strong promise for a variety of energy solutions. An always-contributing influence beneath…
Experimental data obtained with the perovskite compounds Pr$_{0.55}$Sr$_{0.45}$MnO$_{3}$ show that the magnetization decreases with increasing temperature $T$ and undergoes a very sharp phase transition to the paramagnetic phase. The sharp…
CsSnI3 is a promising eco-friendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we…
Perovskite photovoltaic ABX$_3$ systems are being studied due to their high energy-conversion efficiencies with current emphasis placed on pure inorganic systems. In this work, synchrotron single-crystal diffraction measurements combined…
Ruddlesden-Popper hybrid halide perovskite are quasi-two-dimensional materials with a layered structure and structural dynamics that are determined by the interplay between the organic and inorganic layers. While their optical properties…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
The prototypical antiferroelectric perovskite $\rm PbZrO_3$ (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fundamental research. Many unresolved issues in PZO are…
Stability is one of the key issues in mixed-halide perovskite alloys which are promising in emergent optoelectronics. Previous density-functional-theory (DFT) and machine learning studies indicate that the formation-energy convex hulls of…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…