Publications (237)
Direct visualization of surface spin-flip transition in MnBi4Te7
Wenbo Ge, Jinwoong Kim, Ying-Ting Chan +3
We report direct visualization of spin-flip transition of the surface layer in antiferromagnet MnBi4Te7, a natural superlattice of alternating MnBi2Te4 and Bi2Te3 layers, using cry…
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
Ivo Souza, Richard M. Martin, Nicola Marzari +2
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functi…
Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
Nicola Marzari, David Vanderbilt
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These t…
Vacancy-induced tunable Kondo effect in twisted bilayer graphene
Yueqing Chang, Jinjing Yi, Ang-Kun Wu +5
In single sheets of graphene, vacancy-induced states have been shown to host an effective spin-1/2 hole that can be Kondo-screened at low temperatures. Here, we show how these vaca…
Full magnetoelectric response of Cr2O3 from first principles
Andrei Malashevich, Sinisa Coh, Ivo Souza +1
The linear magnetoelectric response of Cr2O3 at zero temperature is calculated from first principles by tracking the change in magnetization under a macroscopic electric field. Bot…
Magnetic charges and magnetoelectricity in hexagonal rare-earth manganites and ferrites
Meng Ye, David Vanderbilt
Magnetoelectric (ME) materials are of fundamental interest and show broad potential for technological applications. Commonly the dominant contribution to the ME response is the lat…