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Emergence of a potential charge disproportionated insulating state in SrCrO
Alberto Carta, Anwesha Panda, Claude Ederer
We use a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) to investigate the potential emergence of a charge-disproportionated insulating phase…
Probing the Mott-insulating behavior of BaMgReO with DFT+DMFT
Maximilian E. Merkel, Aria Mansouri Tehrani, Claude Ederer
We investigate the interplay of spin-orbit coupling, electronic correlations, and lattice distortions in the double perovskite BaMgReO. Combining density-functional…
Spectroscopic signatures and origin of a hidden order in BaMgReO
Jian-Rui Soh, Maximilian E. Merkel, Leonid Pourovskii +12
Clarifying the underlying mechanisms that govern ordering transitions in condensed matter systems is crucial for comprehending emergent properties and phenomena. While transitions…
Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO
Maximilian E. Merkel, Claude Ederer
We calculate the screened electron-electron interaction for the charge-disproportionated insulator CaFeO using the constrained random-phase approximation (cRPA). While in many…
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…
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…