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Anharmonic lattice dynamics via the special displacement method
Marios Zacharias, George Volonakis, Feliciano Giustino +1
On the basis of the self-consistent phonon theory and the special displacement method, we develop an approach for the treatment of anharmonicity in solids. We show that this approa…
Ab initio self-consistent many-body theory of polarons at all couplings
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we…
Unified approach to polarons and phonon-induced band structure renormalization
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These appr…
Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN and MgSiN
Joshua Leveillee, Samuel Ponce, Nicholas L. Adamski +2
The key obstacle toward realizing integrated gallium nitride (GaN) electronics is its low hole mobility. Here, we explore the possibility of improving the hole mobility of GaN via…
Ab initio theory of free-carrier absorption in semiconductors
Xiao Zhang, Guangsha Shi, Joshua A. Leveillee +2
The absorption of light by free carriers in semiconductors results in optical loss for all photon wavelengths. Since free-carrier absorption competes with optical transitions acros…
Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
Weng Hong Sio, Feliciano Giustino
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fröhlich coupling have advanced considerably in recent years. The Fröhlich electron-phonon matri…
Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement
Nikolaus Kandolf, Carla Verdi, Feliciano Giustino
In polar semiconductors and insulators, the Fröhlich interaction between electrons and long-wavelength longitudinal optical phonons induces a many-body renormalization of the carri…