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

DOI10.1016/J.CPC.2020.107648MaRDI QIDQ6158840zbMATH OpenFDO

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

Publication date 31 May 2023

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

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

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)

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.

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Cites work

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

Cited in

(1)

• Vibrational isotope effect by the low rank perturbation method

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