With spin degeneracy, each energy band contains two electrons per primitive unit cell. Divalency therefore permits a filled first band, but only if its maximum lies below the second band's minimum. With negligible ionic periodic potential, the circular Fermi surface and the rectangular zone have equal enclosed area, not equal shape. Electrons occupy some states outside the first zone while some higher-energy first-zone states remain empty. Folded bands overlap, and the material is a metal.
A periodic potential mixes plane waves differing by a reciprocal lattice vector. At a two-wave Bragg point, the nearly-free electron model gives a direct gap . Increasing appropriate Fourier coefficients can remove the band overlap. With the first band filled, the system is then a band insulator, provided the temperature is small compared with the insulating band gap in energy units.
The rectangular free-electron band-overlap scale follows from two different points in reciprocal space. Put . Before gap opening, the highest first-zone energy is at the corner, while the lowest second-zone energy is at the midpoint of the nearer face:
Thus the downward shift of the first-band maximum plus the upward shift of the second-band minimum must overcome
In a rigid-splitting estimate, an opening lowers the first band by and raises the second by , giving the familiar threshold . Equality is only band touching, not a positive insulating gap. This expression is the overlap that must be removed, under that explicit band-shift approximation.
Positive direct gaps can coexist with band overlap: a local direct splitting and the global indirect band gap are not interchangeable. The shape and Fourier coefficients of the ionic potential are unspecified, so there is no universal exact critical direct-gap width determined by alone. For a concrete demonstration, a separable potential has axial direct gaps and . To first order, the corner's lowest level is , and the two candidate second-band minima are and . Therefore, within this model and neglecting higher-order band shifts, nonoverlap requires
Equal axial gaps would give the first-order estimate , rather than the rigid-splitting estimate. Such a large opening can exceed the quantitative range of weak-potential perturbation theory, but the example identifies the missing model assumption: corner levels feel both couplings. The exact general answer is the positive indirect-gap criterion above; a geometry-only direct-gap threshold would claim more than the supplied potential information supports.
For two electrons per primitive cell,
Set . In the indirect gap in a uniformly split zone-boundary model approximation stipulated here, the free boundary energies are along at and along at . Opening a symmetric gap gives
The branches bend away from the free-electron crossings and flatten at their boundary extrema. Importantly, the upper band near lies below the lower band's corner energy:
Therefore the crystal is metallic despite its positive boundary gaps; electron and hole occupations redistribute across overlapping bands. positive direct gaps can coexist with band overlap.
A microscopic square-lattice corner has additional plane-wave degeneracy. The quoted symmetric boundary numbers use the question's directional gap model, not an unspecified four-state corner Hamiltonian. For the indirect gap of a separable square cosine potential, a separable weak potential with the same face gap gives the lowest corner energy , still above the upper-band face energy. This refinement preserves the metallic conclusion.
Figure 1.
Original directional avoided crossings and the overlap of lower- and upper-band boundary energies
. Details.
For an isotropic free-electron gas at zero temperature, the Fermi wavevector is the radius of the occupied region in wavevector space. Its energy is . The first Brillouin zone is the Wigner-Seitz cell of the reciprocal lattice; it contains one distinct crystal momentum per primitive cell and per band, with spin counted separately.
For a two-dimensional sample of area , allowed wavevectors have density . Including two spin states, filling a circle gives . Dividing by area therefore yields
The square lattice has one atom per area , so for valence the free-electron density is . Its Brillouin zone has . Thus
The monovalent Fermi circle lies inside the square. The divalent circle crosses the faces but misses the corners; its area equals the zone's area. These are the free-electron contours before distortion by the periodic potential.
Figure 1. . Original reciprocal-space diagrams in units of . The divalent circle has the same area as the square zone but a different shape, extending beyond the faces while leaving corner regions outside the circle. Details.
At a Bragg plane, the periodic potential mixes degenerate plane waves differing by a reciprocal lattice vector. The two standing-wave combinations have different charge densities relative to the ions and split in energy, opening the gap. In a two-wave approximation, the boundary energies are , with .
The boundary wavevector magnitude is along and along . The free-electron boundary energies are therefore
Within the stated direction-independent gap picture, the upper band's lowest face-edge energy is approximately , while the lower band's corner-edge energy is approximately . There is consequently a small overlap, about , rather than a global insulating gap. The divalent Fermi level lies in that overlap, producing occupied upper-band states and unfilled lower-band states.
Figure 2.
An equal local splitting can leave overlap between different zone-edge directions
. Original schematic two-wave dispersions near the and boundaries. The shaded Fermi-level range marks the overlap implied by the question's direction-independent gap approximation; no precise Fermi energy is inferred. These separate directional sketches do not specify a complete two-dimensional periodic potential. Details.
Thus the intended isotropic-gap approximation predicts a metal, with small electron and hole pockets. Positive direct gaps can coexist with band overlap. A fully specified square-lattice potential would require simultaneous treatment of the corner degeneracies; a numerical boundary splitting alone does not uniquely determine an arbitrary two-dimensional band structure. The conclusion here uses the given simplified gap picture, rather than electron count alone.