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5 papers · 1 filter
Advances in Quantum Defect Embedding Theory
Siyuan Chen, Victor Wen-zhe Yu, Yu Jin +2
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, fo…
Ferroaxial order of the monolayer ice in martyite
Toshihiro Nomura, Shunsuke Kitou, Junichi Komatsu +13
Ice Ih, the most stable phase of water at ambient pressure, is a stacking of the honeycomb network of water molecules H2O. What if one layer of ice is exfoliated and confined to a…
Phase Space Sketching for Crystal Image Analysis based on Synchrosqueezed Transforms
Jianfeng Lu, Haizhao Yang
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This pape…
Representational Analysis of Extended Disorder in Atomistic Ensembles Derived from Total Scattering Data
James R. Neilson, Tyrel M. McQueen
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distrib…
Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides
Zhuhua Zhang, Xiaolong Zou, Vincent H. Crespi +1
Grain boundaries (GBs) are structural imperfections that typically degrade the performance of materials. Here we show that dislocations and GBs in two-dimensional (2D) metal dichal…