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Influence of magnetic ordering on the spectral properties of binary transition metal oxides
Subhasish Mandal, Kristjan Haule, Karin M. Rabe +1
Using the ab initio embedded DMFT (eDMFT) approach, we study the effect of long-range magnetic ordering on the spectral properties in the binary transition metal oxides, and find t…
High-density electron doping of SmNiO from first principles
Michele Kotiuga, Karin M. Rabe
Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO), accessible in a reversible manner via high-density electron doping. To elucidate thi…
Polar and phase domain walls with conducting interfacial states in a Weyl semimetal MoTe2
Fei-Ting Huang, Seong Joon Lim, Sobhit Singh +7
Much of the dramatic growth in research on topological materials has focused on topologically protected surface states. While the domain walls of topological materials such as Weyl…
Systematic beyond-DFT study of binary transition metal oxides
Subhasish Mandal, Kristjan Haule, Karin M. Rabe +1
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been deve…
Negative piezoelectric response of van der Waals layered bismuth tellurohalides
Jinwoong Kim, Karin M. Rabe, David Vanderbilt
The polarization and piezoelectric response of the BiTe (=Cl, Br, and I) layered tellurohalides are computed from first principles. The results confirm a mixed ionic-covalent…
Superlattice-induced ferroelectricity in charge-ordered LaSrFeO
Se Young Park, Karin M. Rabe, Jeffrey B. Neaton
Charge-order-driven ferroelectrics are an emerging class of functional materials, distinct from conventional ferroelectrics, where electron-dominated switching can occur at high fr…