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SOUL/ALLOY Science · Electronic Structure

Electronic World

Why do metals conduct electricity? Why is silicon a semiconductor?
Understanding material properties through electron behavior

What is a Band Gap?

When atoms gather to form a solid, electron energies form continuous 'bands'. The band gap is the energy difference between the 'valence band' where electrons reside and the 'conduction band' where electrons can move.

Metal

Bands overlap

Band gap = 0

Semiconductor

Small gap

0 < gap < 3 eV

Insulator

Large gap

gap > 3 eV

Conductors, Semiconductors, and Insulators

Conductor (Metal)

  • Examples: Copper, Gold, Silver, Iron
  • Feature: Electrons move freely
  • Uses: Wires, Electrodes
  • Band gap: 0 eV

Semiconductor

  • Examples: Silicon, Germanium
  • Feature: Conductivity changes with conditions
  • Uses: CPUs, Solar cells
  • Band gap: ~1-2 eV

Insulator

  • Examples: Diamond, Glass
  • Feature: Electrons cannot move
  • Uses: Insulation materials
  • Band gap: >3 eV

Fermi Level and DOS

Fermi Level (Ef)

At absolute zero (-273°C), this is the highest energy level occupied by electrons. It's a crucial parameter that determines the electrical and thermal properties of materials.

Density of States (DOS)

Represents how many electron states exist at a given energy. In energy regions with high DOS, many electrons can exist.

Types of Magnetism

Electrons have a magnetic property called spin. The arrangement pattern of electron spins determines the magnetism of materials.

FM

Ferromagnetic

All spins align in the same direction. Can become permanent magnets.

Examples: Iron (Fe), Cobalt (Co), Nickel (Ni)
FiM

Ferrimagnetic

Spins of different magnitudes align in opposite directions. Net magnetization exists.

Examples: Magnetite (Fe₃O₄)
AFM

Antiferromagnetic

Adjacent spins are opposite. No net magnetization.

Examples: Chromium (Cr), Manganese oxides
NM

Non-magnetic

Spins pair up and cancel each other. No magnetism.

Examples: Copper (Cu), Gold (Au), Silver (Ag)

What is DFT Calculation?

Density Functional Theory (DFT) is a method to calculate the electronic structure of materials based on quantum mechanics. Material properties can be predicted through computer simulation without experiments.

Materials Data

See the Real Data

Compare electronic structure data for each element. Check detailed DFT calculation data in Layer 3 mode!

View Materials Science Data →