Electronic excitations: density-functional versus many-body Green's-function approaches
Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …
the first-principles computation of excited states requires a larger effort than ground-state …
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
On-surface synthesis of graphene nanoribbons with zigzag edge topology
Graphene-based nanostructures exhibit electronic properties that are not present in
extended graphene. For example, quantum confinement in carbon nanotubes and armchair …
extended graphene. For example, quantum confinement in carbon nanotubes and armchair …
ABINIT: First-principles approach to material and nanosystem properties
ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …
Steric engineering of metal-halide perovskites with tunable optical band gaps
Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar
cells based on metal-organic halide perovskites have rapidly gained prominence as a …
cells based on metal-organic halide perovskites have rapidly gained prominence as a …
The GW method
F Aryasetiawan, O Gunnarsson - Reports on progress in Physics, 1998 - iopscience.iop.org
Calculations of ground-state and excited-state properties of materials have been one of the
major goals of condensed matter physics. Ground-state properties of solids have been …
major goals of condensed matter physics. Ground-state properties of solids have been …
Many-body perturbation theory calculations using the yambo code
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …
condensed matter systems from first principles using many-body methods. As input, yambo …
Band Gaps of the Lead-Free Halide Double Perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from Theory and Experiment
The recent discovery of lead-free halide double perovskites with band gaps in the visible
represents an important step forward in the design of environmentally friendly perovskite …
represents an important step forward in the design of environmentally friendly perovskite …
Electric polarization as a bulk quantity and its relation to surface charge
D Vanderbilt, RD King-Smith - Physical Review B, 1993 - APS
A definition of the electric polarization of an insulating crystalline solid is given in terms of the
centers of charge of the Wannier functions of the occupied bands. The change of this …
centers of charge of the Wannier functions of the occupied bands. The change of this …
Identification and design principles of low hole effective mass p-type transparent conducting oxides
The development of high-performance transparent conducting oxides is critical to many
technologies from transparent electronics to solar cells. Whereas n-type transparent …
technologies from transparent electronics to solar cells. Whereas n-type transparent …