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Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe2
Saumya Mukherjee, Sung Won Jung, Sophie F. Weber +9
Transition-metal dichalcogenides (TMDs) offer an ideal platform to experimentally realize Dirac fermions. However, typically these exotic quasiparticles are located far away from t…
Resonant and Bound States of Charged Defects in Two-Dimensional Semiconductors
Martik Aghajanian, Bruno Schuler, Katherine A. Cochrane +6
A detailed understanding of charged defects in two-dimensional semiconductors is needed for the development of ultrathin electronic devices. Here, we study negatively charged accep…
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…
Accelerating -Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach
Zhen-Fei Liu, Felipe H. da Jornada, Steven G. Louie +1
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} approach. Howe…
Emergence of topological electronic phases in elemental lithium under pressure
Stephanie A. Mack, Sinéad M. Griffin, Jeffrey B. Neaton
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordin…
Reproducibility in Calculations for Solids
Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano +13
Ab initio many-body perturbation theory within the approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids.…