Perturbation approach to \textit{ab initio} effective mass calculations

DOI10.1016/J.CPC.2020.107648arXiv2007.03816MaRDI QIDQ6158840FDOQ6158840

Authors: Oleg Rubel, Fabien Tran, Xavier Rocquefelte, P. Blaha 

Publication date: 31 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: A degenerate perturbation $kcdotp$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. Then, the effective mass in graphene and CuI with defects is presented as illustrative applications. For states with significant Cu-d character additional local orbitals with higher principal quantum numbers (more radial nodes) have to be added to the basis set in order to converge the results of the perturbation theory. Caveats related to a difference between velocity and momentum matrix elements are discussed in the context of application of the method to non-local potentials, such as Hartree-Fock/DFT hybrid functionals and DFT+U.

Full work available at URL: https://arxiv.org/abs/2007.03816

Recommendations

• Treating some solid state problems with the Dirac equation
• A Simple Theoretical Analysis of the Effective Electron Mass in Heavily Doped III–V Semiconductors in the Presence of Band-Tails
• Many-body theory of effective mass in degenerate semiconductors
• Quasiparticle Calculations for Point Defects at Semiconductor Surfaces
• Electronic structure calculations of solids using the WIEN2k package for material sciences

zbMATH Keywords

perturbation theorydensity functional theorysemiconductorseffective massoptical matrix elements

Mathematics Subject Classification ID

Statistical mechanics of semiconductors (82D37) Computational density functional analysis in statistical mechanics (82M36)

Cites Work

• Boltztrap. A code for calculating band-structure dependent quantities
• Solid state physics.
• \texttt{Wien2wannier}: from linearized augmented plane waves to maximally localized Wannier functions
• Cyclotron Resonances, Magnetoresistance, and Brillouin Zones in Semiconductors

Cited In (1)

• Vibrational isotope effect by the low rank perturbation method

This page was built for publication: Perturbation approach to \textit{ab initio} effective mass calculations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6158840)