Charge density waves, spin density waves, and Peierls distortions in one-dimensional metals. I. Hartree–Fock studies of Cu, Ag, Au, Li, and Na

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Abstract
Ab initio calculations indicate that each of the one‐dimensional elemental metals composed of Cu, Ag, Au, Li, and Na is stable with respect to the Peierls distortion if spin polarization is allowed [unrestricted Hartree–Fock (UHF)], leading to a spin density wave. Disallowing spin polarization [restricted Hartree–Fock (HF)] leads to a half‐filled energy band, Peierls instability, and a charge density wave. For each case, the UHF wave function leads to an antiferromagnetic (nonmetallic) ground state, with a spin density wave resulting from electron correlation effects, consistent with the Mott–Hubbard low‐density antiferromagnetic insulator. The UHF antiferromagnetic (nonmetallic) ground states have large cohesive energies resulting from two‐center one‐electron bonds (similar to the one‐electron bonds of the diatomic molecular cations).