137 citations · 1.1k across the 25 of their papers we have counts for
22 papers
TritonDFT: Automating DFT with a Multi-Agent Framework
Zhengding Hu, Kuntal Talit, Zhen Wang +8
Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-ba…
Ferroelectric Switching Pathways and Domain Structure of SrBi(Ta,Nb)O from First Principles
Nabaraj Pokhrel, Elizabeth A. Nowadnick
Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This c…
Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles
Katherine Inzani, Nabaraj Pokhrel, Nima Leclerc +4
Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically-doped Aurivillius-phase oxides present one route to achieve…
Charge order textures induced by non-linear lattice coupling in a half-doped manganite
Ismail El Baggari, David J. Baek, Michael J. Zachman +5
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the supe…
Highly tunable ferroelectricity in hybrid improper ferroelectric Sr3Sn2O7
Xianghan Xu, Yazhong Wang, Fei-Ting Huang +3
The successful theoretical prediction and experimental demonstration of hybrid improper ferroelectricity (HIF) provides a new pathway to couple octahedral rotations, ferroelectrici…
Infrared nano-spectroscopy of ferroelastic domain walls in hybrid improper ferroelectric CaTiO
K. A. Smith, E. A. Nowadnick, S. Fan +14
Ferroic materials are well known to exhibit heterogeneity in the form of domain walls. Understanding the properties of these boundaries is crucial for controlling functionality wit…