19 papers
Theory of ab initio downfolding with arbitrary range electron-phonon coupling
Norm M. Tubman, Christopher J. N. Coveney, Chih-En Hsu +6
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, t…
Electronic origin of delicate antiferromagnetism in FeNbS
Wenxin Li, Jonathan T. Reichanadter, Shan Wu +16
Among the family of intercalated transition-metal dichalcogenides (TMDs), FeNbS is found to possess unique current-induced resistive switching behaviors, tunable antiferr…
Influence Functional Approach to Non-Perturbative Exciton Binding Renormalization from Phonons
Rohit Rana, Eric R. Heller, Antonios M. Alvertis +2
We construct a many-body model Hamiltonian to capture how phonons renormalize exciton binding as a function of temperature. By using the GW approximation and density functional per…
Enhanced Interlayer Coupling and Excitons in Twin-Stacked Two-Dimensional Magnetic CrSBr Bilayers
Sijia Ke, Yusuf Shaidu, Jeffrey B. Neaton
The degree of electronic coupling between individual layers in few-layer van der Waals heterostructures offers a route to engineer their magnetic, electronic, and optical functiona…
Discovery of a new weberite-type antiferroelectric: La3NbO7
Louis Alaerts, Jesse Schimpf, Xinyan Li +7
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actu…
High-throughput computation of electric polarization in solids via Berry flux diagonalization
Abigail N. Poteshman, Francesco Ricci, Jeffrey B. Neaton
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to comput…