Perturbation approach to ab initio effective mass calculations

Abstract

A degenerate perturbation $k\cdot p$ 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.

27 pages, 1 table, 5 figures

References in corpus (5)

• The electronic properties of graphene
• BoltzTraP. A code for calculating band-structure dependent quantities
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
• Precise effective masses from density functional perturbation theory

Cited by in corpus (4)

• Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors
• Mg${}_2$Si and Ca${}_2$Si semiconductors for photovoltaic applications: Calculations based on density-functional theory and the Bethe-Salpeter equation
• Precise quantum-geometric electronic properties from first principles
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems