Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formula

Abstract

The work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic response function are applied. The first one uses direct integration over frequency to determine the response function. The diagonal form of the spectral function is the only assumption within the RPA framework, but the supercell calculations are very time-consuming. Therefore, we propose the method in which the response function is calculated in the plasmon pole approximation, and the GW contribution to the exchange-correlation energy is taken with a certain mixing constant. The value of the constant is found from the correspondence with experimental data. This makes it possible to obtain an accuracy comparable to the first method at significantly lower computational costs. The described method is used to calculate the formation energy of the neutral self-interstitial, vacancy and two divacansy structures in supercells of 214-217 silicon atoms.

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
• First-principles GW calculations for DNA and RNA nucleobases
• Self-Consistent Calculation of Total Energies of the Electron Gas Using Many-Body Perturbation Theory
• Surface energy of a bounded electron gas: Analysis of the accuracy of the local-density approximation via ab initio self-consistent-field calculations
• Beyond the random phase approximation: Improved description of short range correlation by a renormalized adiabatic local density approximation
• Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
• Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
• Self-consistent GW method: O(N) algorithm for polarizability and self energy
• Native point defects and low $p$-doping efficiency in $M{g}_2(Si,Sn)$ solid solutions: A hybrid-density functional study
• Point defect formation energies in graphene from diffusion quantum Monte Carlo and density functional theory
• Study of volume and surface plasmons in small silicon-hydrogen nanoclusters by GW method