WebKeywords: porous germanium; germanium nanowires; phonon confinement; DFPT 1. Introduction Recently, germanium (Ge) nanomaterials, such as porous Ge (pGe) and Ge nanowires (GeNWs), have become attractive due to the higher electron mobility of Ge with respect to silicon. Multiple WebMar 9, 2024 · The finite difference approach using the D3BJ dispersion correction scheme was performed to save the computational resources in comparison to the density-functional-perturbation theory (DFPT) using a rev-vdW-DF2 dispersion correction, while taking into account the good agreement of these methods for full electronic energy calculations (see ...
Introducing another RESCU-DFPT simulator feature: phonon
WebNov 24, 2014 · University of Lincoln. Sep 2024 - Present5 years 7 months. Lincoln, United Kingdom. I am a Senior Lecturer at the School of Chemistry, College of Science, University of Lincoln (United Kingdom). I have a background in computational condensed matter physics with expertise in density functional theory (DFT), molecular self-assembly on … WebMay 10, 2024 · We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the G W method. This approach, named G W perturbation theory (G W PT), is applied to calculate the electron-phonon (e − ph) interactions with the full inclusion of the G W nonlocal, energy … how did rihanna start her music career
Born effective charges and electric polarization in bulk ε-Fe2
WebDec 24, 2024 · In this work, we calculated two kinds of dielectric constants, the high-frequency (ε ∞) and static (ε 0) dielectric constants, in which the former were extracted from frequency-dependent macroscopic dielectric functions calculated using the DFPT approach and the latter were estimated by post-processing the phonon dispersion properties. The ... WebThe dielectric properties were studied from the density-functional perturbation theory (DFPT) based on the linear response theory implemented in SIESTA code [26]. Density … WebMay 27, 2024 · The DFPT is a well-known technique to effectively calculate the second derivative of the total energy with respect to atomic … how many sons does chris rock have