26 citations · 40 across the 10 of their papers we have counts for
11 papers
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3
Erik Fransson, Michael Xu, Prakriti Kayastha +6
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due t…
Diverse polymorphism in Ruddlesden-Popper chalcogenides
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Ruddlesden-Popper (RP) chalcogenides are stable, non-toxic candidates for optoelectronic or thermoelectric applications. The structural diversity of RP oxides is already exploited…
Octahedral tilt-driven phase transitions in BaZrS chalcogenide perovskite
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS is the most studied member of this family due to its superior…
A first-principles thermodynamic model for the Ba$\unicode{x2013}$Zr$\unicode{x2013}$S system in equilibrium with sulfur vapour
Prakriti Kayastha, Giulia Longo, Lucy D. Whalley
The chalcogenide perovskite BaZrS has strong visible light absorption and high chemical stability, is nontoxic, and is made from earth-abundant elements. As such, it is a promi…
High temperature equilibrium of 3D and 2D chalcogenide perovskites
Prakriti Kayastha, Devendra Tiwari, Adam Holland +4
Chalcogenide perovskites have been recently under the researchers spotlight as novel absorber materials for photovoltaic applications. BaZrS, the most investigated compound of…
The Physical Significance of Imaginary Phonon Modes in Crystals
Ioanna Pallikara, Prakriti Kayastha, Jonathan M. Skelton +1
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structu…
Resolution-vs.-Accuracy Dilemma in Machine Learning Modeling of Electronic Excitation Spectra
Prakriti Kayastha, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since prese…
Machine Learning Modeling of Materials with a Group-Subgroup Structure
Prakriti Kayastha, Raghunathan Ramakrishnan
Crystal structures connected by continuous phase transitions are linked through mathematical relations between crystallographic groups and their subgroups. In the present study, we…
High-Throughput Design of Peierls and Charge Density Wave Phases in Q1D Organometallic Materials
Prakriti Kayastha, Raghunathan Ramakrishnan
Soft-phonon modes of an undistorted phase encode a material's preference for symmetry lowering. However, the evidence is sparse for the relationship between an unstable phonon wave…
The Chemical Space of B, N-substituted Polycyclic Aromatic Hydrocarbons: Combinatorial Enumeration and High-Throughput First-Principles Modeling
Sabyasachi Chakraborty, Prakriti Kayastha, Raghunathan Ramakrishnan
Combinatorial introduction of heteroatoms in the two-dimensional framework of aromatic hydrocarbons opens up possibilities to design compound libraries exhibiting desirable photovo…