Band Structure

Source: src/lib/electronic/BandPlot.svelte, src/lib/electronic/BandAnalysisPane.svelte

Overview

The band structure module provides interactive visualization of electronic band structures from DFT calculations. It supports spin-polarized bands, orbital projections (fat bands), and automatic band gap detection.

Components

BandPlot

The main plotting component renders band structure data as an interactive D3 chart.

Props:

• band_data — Band structure data object
• fermi_energy — Fermi level in eV
• show_projections — Enable orbital projection overlay

BandAnalysisPane

Side panel for band structure analysis controls and results.

Data Format

Band Data Structure

Band structure data follows the format:

• kpoints — Array of k-point coordinates
• distances — Cumulative k-path distances
• bands — 2D array of eigenvalues [band_index][k_index]
• labels — High-symmetry point labels and positions
• projections — Optional orbital character data

Features

Orbital Projections (Fat Bands)

Overlay orbital character (s, p, d, f) as colored band widths.

D-Band Analysis

Automatic d-band center and width calculation for transition metals.

Band Gap Detection

Automatic identification of direct/indirect band gaps.

Server API

Endpoint: POST /api/bands

Processes raw DFT output into band structure data format.

Related

• Band Structure Tutorial
• DOS Module
• COHP Module