Related papers: MACE Foundation Models for Lattice Dynamics: A Ben…
Layered hybrid perovskites have attracted much attention in recent years due to their emergent physical properties and exceptional functional performances, but the coexistence of lattice order and structural disorder severely hinders our…
Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
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 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…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Additive manufacturing (AM) enables the development of high-performance architected cellular materials, emphasizing the growing importance of establishing programmable and predictable energy absorption capabilities. This study evaluates the…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…
With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular…
Perovskite oxides have been extensively studied for their wide range of compositions and structures, as well as their valuable properties for various applications. Expanding from single perovskite ABO$_3$ to double perovskite…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
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…
Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
Perovskite stability is of the core importance and difficulty in current research and application of perovskite solar cells. Nevertheless, over the past century, the formability and stability of perovskite still relied on simplified factor…