Electronic structure of Mg, Zn and Cd

Abstract

Electronic structures for Mg, Zn and Cd have been completed using the linear muffin tin orbital method. The results include plots of band structure, Fermi-surfaces in extended and reduced zone schemes and density-of-states functions. Generally, good agreement with some other ab initio band results as well as with experiment is found for the Fermi surface dimensions except for an absence of needles in Zn. For the d bands, it is found that in Zn they are localised above the conduction-band minimum, while in Cd they lie only partially above the conduction band.

Phonon Anomaly in High-Pressure Zn

“…The hexagonal close-packed (hcp) structures of nontransition metallic Zn and Cd have been extensively studied for many years [1][2][3][4], since the axial c͞a ratios, 1.856 for Zn, and 1.89 for Cd, are much larger than the ideal ratio, c͞a p 8͞3 1.633. The unusually large c͞a ratio makes many physical properties of Zn and Cd highly anisotropic.…”

Fermi-Surface Mapping from 2D Positron Annihilation Data

“…1c and c ). Meanwhile, in the case of Mg, where the results should be very similar to the free electron ones [14,15], 2D densities ρ 001 (k) are very surprising (Fig. 1b).…”

“…According to the band structure results [14], in Cd there is a lack of butterflies and pockets when compared to the free-electron model, clearly seen also from reconstructed densities ρ 001 e−p (k) (if they exist, densities along M L line should be higher than along Γ A -compare Fig. 1c and c ).…”

Electronic structure of materials under pressure

“…No needles are found for Zn at V/V 0 = 1. Although, this is not a well established fact [102], the dHvA experiments [103] suggest that the needle cross-section area vanishes at c/a ≈ 1.836 (see Fig. 4 in [103]), which is well below the c/a value of Zn at ambient pressure (and room temperature).…”