Electronic Structure of Group‐V Semimetals: Tight‐Binding Parameter Estimation from Chemical Trends

Abstract

Band-structure calculations for the group-V semimetals: Bi, Sb, As, a r e a puzzle, because the characteristic energies a r e very small /l/. For this, Volkov and Falkovskii (VF) /2/ applied the Slater-Koster tight-binding (TB)

Acoustic and Optical Deformation Potentials in Cubic IV‐VI Compounds

“…1, where the ADY is, according to (1 a, b), D = D(E) = ~E ( E ) /~E , both for L and T, and we assume E$ = EE; (VI; for Bi, this gives e0 = -0.156 eV [30], closely to -0.162 eV obtained by Dorofeev and Falkovskii [29] from a band structure fit).…”

Structure and Bonding in Cubic IV–VI Crystals VI. Acoustic and Optical Deformation Potentials

“…Because the experimental estmation of the deformation parameters (DP) i s somewhat ambiguous [197] and a more rigorous calculation of the optical D P is not available, to our knowledge, we chose a semiempirical approach successfully applied to these materials in Parts 11, 111, and V as well as to bismuth [204]. is a one-centre matrix element due to the non-cubic symmetry of the shear deformation and of the resulting crystal field (therefore, it cannot be estimated from the chemical trend of cubic phase band structure parameters).…”

“…Furthermore, Litvinov [195] argued that the peculiarities of kinetic coefficients in PbGeTe near T, [79a] are caused by a PT of superionic type due to off-centre Ge ions, but not by soft-mode scattering, i.e. they are not immediately connected with the structural PT (see also [196] Thus, the basic outline of our paper is as follows: In Section 2, we diagonalize the six-band Hamiltonian of the p-model with some minor deviations from [176], derive the general formulas for the DP, and estimate the DP parameters from geometrical arguments successfully applied to the band structure of Bi [204]. Section 3 present,s our numerical results in comparison with other theoretical as well as experimental ones.…”

“…Thus, the basic outline of our paper is as follows: In Section 2, we diagonalize the six-band Hamiltonian of the p-model with some minor deviations from [176], derive the general formulas for the DP, and estimate the DP parameters from geometrical arguments successfully applied to the band structure of Bi [204]. Section 3 present,s our numerical results in comparison with other theoretical as well as experimental ones.…”