Construction of bond-centered Wannier functions for silicon valence bands.

Satpathy S., Pawlowska Z.

Bond-centered Wannier functions are constructed for the valence bands of silicon by a direct superposition of the Bloch functions whose phases are chosen on physical grounds. The Bloch functions are calculated using the linear muffin-tin orbitals method within the local density approximation. The resulting four Wannier functions per unit cell are equivalent to one another. Each is localized on a bond-center, has the Gamma 1 symmetry of the D3d group, and falls off exponentially.

Physica Status Solidi B, 145 555-65, 1988.

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