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156 papers · 1 filter
Dynamically suppressed lattice rotations in SrTiO as a basis for photo-induced ferroelectricity
Huaiyu Hugo Wang, Michael Fechner, Giovanni De Vecchi +22
Photo-induced ferroelectricity in the quantum paraelectric SrTiO involves the dynamical interplay between a coherently driven Ti-O stretching vibration and multiple structural…
Saturated and Anisotropic Magnetostriction in an Altermagnet
Zhiyuan Duan, Qiyun Xu, Peixin Qin +14
Magnetostriction, a fundamental phenomenon bridging magnetism and mechanics, has enabled a broad spectrum of applications. For almost two centuries, it has been mainly investigated…
Occupation Dynamics of Floquet-Volkov States and Spectral Sum Rule
Xuanxi Cai, Changhua Bao, Benshu Fan +9
Time-periodic light fields can dress electronic states in quantum materials, forming Floquet states whose dynamic occupation determines transient material properties. Here by using…
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Zekun Lou, Alan M. Lewis, Mariana Rossi
Moiré superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine…
Competing excitonic couplings as origin of mimicked phase transitions in zinc-phthalocyanine single crystals
Lisa Schraut-May, Sebastian Hammer, Luca Nils Philipp +9
The optical properties of molecular crystals are largely determined by the excitonic coupling of neighboring molecules. This coupling is extremely sensitive to the arrangement of a…
Perspective on Moreau-Yosida Regularization in Density-Functional Theory
Markus Penz, Michael F. Herbst, Trygve Helgaker +1
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It…