41 citations · 81 across the 10 of their papers we have counts for
11 papers
Reconstructing local environments from concise atomistic representations
Jigyasa Nigam, Tuong Phung, Ameya Daigavane +2
Symmetry-based representations of local atomic structure, such as the power spectrum or bispectrum, are routinely used to characterize the structural diversity of datasets and as i…
Learning Lattice Parameters from Powder X-Ray Diffraction Data Using Invariants
Elyssa Hofgard, Kyucheol Min, Nofit Segal +8
We present a machine learning (ML) method to determine unit cell parameters from powder X-Ray diffraction (XRD) data using a novel invariant lattice representation. In ML, the data…
Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime
Ivica Zivkovic, Jian-Rui Soh, Oleg Malanyuk +15
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known…
Depth-resolved profile of the interfacial ferromagnetism in superlattices
J. R. Paudel, A. Mansouri Tehrani, M. Terilli +10
Emergent magnetic phenomena at interfaces represent a frontier in materials science, pivotal for advancing technologies in spintronics and magnetic storage. In this letter, we util…
Probing the Mott-insulating behavior of BaMgReO with DFT+DMFT
Maximilian E. Merkel, Aria Mansouri Tehrani, Claude Ederer
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the double perovskite BaMgReO. Combining density-functional…
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig +60
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating…
Exploring energy landscapes of charge multipoles using constrained density functional theory
Luca Schaufelberger, Maximilian E. Merkel, Aria Mansouri Tehrani +2
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic si…
Charge multipoles correlations and order in CsTaCl
Aria Mansouri Tehrani, Jian-Rui Soh, Jana Pásztorová +4
We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5 transition-metal double perovskite CsT…
Physics-guided descriptors for prediction of structural polymorphs
Bastien F. Grosso, Nicola A. Spaldin, Aria Mansouri Tehrani
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structur…
An unconventional mechanism for simultaneous high hardness and ductility in MoBC
Aria Mansouri Tehrani, Amber Lim, Jakoah Brgoch
Materials either have a high hardness or excellent ductility, but rarely both at the same time. MoBC is one of the only crystalline materials that simultaneously has a high Vic…
Influencing the Martensitic Phase Transformation in NiTi through Point Defects
Aria Mansouri Tehrani, Hamidreza Shahrokhshahi, Nader Parvin +1
Equiatomic nickle-titanium (NiTi) is investigated to determine the consequences of point defects on the Martensitic phase transformation. Using molecular dynamics (MD) simulations,…