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In polar insulators where longitudinal and transverse optical phonon modes differ substantially, the electron-phonon coupling affects the energy-band structure primarily through the long-range Frohlich contribution to the Fan term. This diagram has the same structure as the $GW$ self-energy where $W$ originates from the electron part of the screened coulomb interaction. The two can be conveniently combined by combining electron and lattice contributions to the polarizability. Both contributions are nonanalytic at the origin, and diverge as $1/q^2$ so that the predominant contribution comes from a small region around $q{=}0$. Here we adopt a simple estimate for the Frohlich contribution by assuming that the entire phonon part can be attributed to a small volume of $q$ near $q{=}0$. We estimate the magnitude for $mathbf{q}{rightarrow}0$ from a generalized Lyddane-Sachs-Teller relation, and the radius from the inverse of the polaron length scale. The gap correction is shown to agree with Frohlichs simple estimate $-alpha_Pomega_L/2$ of the polaron effect.
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of the electr
Ab initio calculations show that the Dzyaloshinskii-Moriya interaction(DMI)and net magnetization per unit cell in BiFeO3 are reduced when U is increasing from 0 to 2.9 eV, and independent of $J$. Interestingly, the DMI is even destroyed as $U$ exceed
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both f
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the charge di
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed basis set