Compton profiles and band structure calculations of CdS and CdTe

Abstract

AbstractIn this paper we present the isotropic Compton profiles of zinc‐blende CdS and CdTe measured at an intermediate resolution of 0.39 a.u. using our 20 Ci 137Cs Compton spectrometer. The electronic band structure calculations for both the zinc‐blende structure compounds and also wurtzite CdS have been undertaken using various schemes of ab‐initio linear combination of atomic orbitals calculations implemented in CRYSTAL03 code. The band structure and Mulliken's populations are reported using density functional scheme. In case of wurtzite CdS, our theoretical anisotropies in directional Compton profiles are compared with available experimental data. In case of both the zinc‐blende compounds, the isotropic experimental profiles are found to be in better agreement with the present Hartree–Fock calculations. A study of the equal‐valence‐electron‐density experimental profiles of zinc‐blende CdS and CdTe shows that the CdS is more ionic than CdTe. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)