Energy band structure of Cd₃P₂ for real D symmetry I. Energy bands

Abstract

The pseudopotential method is used to calculate a band structure model of Cd3P2 for real tetragonal DX symmetry. The calculations are performed without spin-orbit interaction. The resulting band model is discussed and compared to the experimental data of other authors. MeTon IIceBnOIIOTeH4llaJIa IIpHMeHneTCH AJIH BbIZiHCJIeHllH MOAeJIH 3 O H H O f i CTpYhTYpbI Cd,Pz nJIH peaJlbHOa TeTparOHaJlbHOa CllMMeTpllll DX. BbIsllcneHHH 6bIJlll FIpllBeZeHbl 6e3 CIIllH-Op6llTaJIbHOI'O B3aPiMOiIeaCTBIXH. nOJIyseHHyKl 30HHYH) CTPJ%TYpY CpaBHH-BaeTCH C 3KCIIePHMeHTaJIbHbIMll ZaHHbIMIX UpYrllX aBTOpOB.

Energy Band Structure of Zn3P2-Type Semiconductors: Analysis of the Crystal Structure Simplifications and Energy Band Calculations

“…in the Lin-Chung model, has been calculated. Next a weak tetragonal distortion has been treated as a perturbation [30,31].…”

“…In [31] dealing with Cd 3 P 2 the real D 15 4h symmetry has been taken into account by means of the virtual crystal approximation. The authors extended the method of calculating the structure factor.…”

“…The averaged structure factor of the vacancy has been expressed by the structure factor of metal ions multiplied by some fitting parameter (Eq. (4) in [31]). This fitting parameter has a simple physical meaning.…”

“…However, this method of calculation of the structure factor is almost equivalent to the calculations performed by Lin-Chung (it becomes obvious if one compares Eq. (9) in [31] with Eq. (1) in [26]).…”

“…(1) in [26]). Another qualitative difference in the calculation method is that used in the work of Plenkiewicz et al [31] where tetragonal reciprocal lattice vectors were used.…”