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The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a prototypical example, we compare experimental high energy photoemission spectra with GW calculations and analyze the origin of the GW failure. We then propose an approximation to the functional differential equation that determines the exact one-body Greens function, whose solution has an exponential form. This yields a calculated spectrum, including cross sections, secondary electrons, and an estimate for extrinsic and interference effects, in excellent agreement with experiment. Our result can be recast as a dynamical vertex correction beyond GW, giving hints for further developments.
In this work we provide an exhaustive study of the photemission spectrum of paramagnetic FeO under pressure using a refined version of our recently derived many-body effective energy theory (MEET). We show that, within a nonmagnetic description of th
The simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret their contrast and extract specimen features. This is especially true for high-resolution phase-contrast imaging of materials, but
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) ground state of La$_2$CuO$_4$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted
Relativistic band theoretical calculations reveal that intrinsic spin Hall conductivity in hole-doped archetypical semiconductors Ge, GaAs and AlAs is large $[sim 100 (hbar/e)(Omega cm)^{-1}]$, showing the possibility of spin Hall effect beyond the f
BaBiO3 is a well-known example of a 3D charge density wavecompound, in which the CDW behavior is induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-ordered insulator, but little is known about its high