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cond-mat.mtrl-sci2023★ 30 cited
Surface Magnetization in Antiferromagnets: Classification, example materials, and relation to magnetoelectric responses
Sophie F. Weber, Andrea Urru, Sayantika Bhowal +2
We use symmetry analysis and density functional theory to characterize antiferromagnetic (AFM) materials which have a finite equilibrium magnetization density on particular surface…
cond-mat.mtrl-sci2023★ 9 cited
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…