276 citations · 1.4k across the 53 of their papers we have counts for
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Origin and Reduction of Coercive Fields in ZnO-based Wurtzite Ferroelectrics
Abhijeet Dhakane, Alireza Sepehrinezhad, William Prudnick +5
Wurtzite ferroelectrics offer a route to semiconductor-compatible non-volatile devices, but their large coercive fields (E) constrain the operating window between polarization…
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel +3
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicit…
Nonmagnetic Ground State of Rutile RuO from Diffusion Quantum Monte Carlo
Jeonghwan Ahn, Seoung-Hun Kang, Panchapakesan Ganesh +1
Rutile RuO has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. U…
pyRMG: A Framework for High-Throughput, Large-Cell DFT Calculations on Supercomputers
R. J. Morelock, S. Bagchi, E. L. Briggs +3
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousa…
Automated Construction of Artificial Lattice Structures with Designer Electronic States
Ganesh Narasimha, Mykola Telychko, Wooin Yang +4
Manipulating matter with a scanning tunneling microscope (STM) enables creation of atomically defined artificial structures that host designer quantum states. However, the time-con…
A many-body characterization of the fundamental gap in monolayer CrI
Daniel Staros, Abdulgani Annaberdiyev, Kevin Gasperich +3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of monolayer CrI - the first exper…