IFermi: A python library for Fermi surface generation and analysis

Abstract

The Fermi surface is an important tool for understanding the electronic, optical, and magnetic properties of metals and doped semiconductors (Dugdale, 2016). It defines the surface in reciprocal space that divides unoccupied and occupied states at zero temperature. The topology of the Fermi surface impacts a variety of quantum phenomena including superconductivity, topological insulation, and ferromagnetism, and it can be used to predict the complex behaviour of systems without requiring more detailed computations. For example: (i) large nested Fermi sheets are a characteristic of charge density ordering (Lomer, 1962); (ii) the size and position of Fermi pockets are indicators of high-performance thermoelectrics (Park et al., 2020); and (iii) the average group velocities across the Fermi surface control the sensitivity of materials for dark matter detection (Inzani et al., 2021). IFermi is a Python library for the generation, analysis, and visualisation of Fermi surfaces that can facilitate sophisticated analyses of Fermi surface properties. * equal contribution † equal contribution Ganose et al., (2021). IFermi: A python library for Fermi surface generation and analysis.

Lone pair driven anisotropy in antimony chalcogenide semiconductors

“…45 Fermi surfaces were plotted using the IFermi package. 48 The figures of distance histograms, COHP, dielectric constants, optical absorption spectra and thickness-dependent maximum efficiencies were plotted using matplotlib. 49…”

Lone pair driven anisotropy in antimony chalcogenide semiconductors

“…crystal orbital Hamilton populations (COHP) calculations were performed using the LOBSTER package 34 . Fermi surfaces were plotted using the IFermi package 35 . The ionic contribution to the static dielectric constants was calculated by the density functional perturbation theory (DFPT) 36 , while the electronic part was calculated using the approach developed by Furthmüller et al 36 .…”

“…To further illustrate the dimensionality of the electronic structure, Fermi surfaces were plotted using the IFermi package 35 (shown in Fig. 3).…”

Fermiology of two-dimensional titanium carbide and nitride MXenes

“…Electronic band structures are interpolated using BOLTZ-TRAP2 software, which is also used for the integration of the transport properties [28]. We use k-point mesh interpolation factor 200 and temperature 300 K. Fermi surfaces are analyzed and plotted using the IFERMI software [29], with interpolation factor 20.…”