Compton profiles and electronic structure of HgBr2 and HgI2 |
| |
| Authors: | G. Ahmed Alpa Dashora M. Sharma B.L. Ahuja |
| |
| Affiliation: | 1. Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur, 313001 Rajasthan, India;2. Physics Division, State Forensic Science Laboratory, Jaipur, 302016 Rajasthan, India;1. Università di Firenze, Dipartimento di Ingegneria dell’Informazione, Firenze, Italy;2. INFN Sezione di Firenze, Sesto Fiorentino, Firenze, Italy;3. Università di Firenze, Dipartimento di Scienze Biomediche, Sperimentali e Cliniche, Firenze, Italy;4. Università di Firenze, Dipartimento di Ingegneria Industriale, Firenze, Italy;5. Università di Firenze, Dipartimento di Fisica e Astronomia, Sesto Fiorentino, Firenze, Italy;1. Helmholtz Zentrum München, Ingolstädter Landstraβe 1, 85764 Neuherberg, Germany;2. Universität Augsburg, Universitätsstraße 1, 86159 Augsburg, Germany |
| |
| Abstract: | In this paper, we present the first-ever experimental Compton line shapes of HgBr2 and HgI2 using 137Cs Compton spectrometer. To compare our experimental momentum densities, we have computed the Compton profiles using Hartree–Fock and density functional theory within linear combination of atomic orbitals. We have also computed the energy bands and density of states using the linear combination of atomic orbitals and full potential linearized augmented plane wave method. On the basis of equal-valence-electron-density profiles, it is seen that HgI2 is more covalent than HgBr2 which is in agreement with the valence charge densities. The experimental isotropic profiles are found to be relatively in better agreement with the Hartree–Fock data. We have also discussed the photoluminescence and detection properties of both the halides. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
