Investigation of electronic properties of crystalline arsenic chalcogenides: Theory and experiment |
| |
| Authors: | Pankaj Srivastava Hosiyar Singh Mund Yamini Sharma |
| |
| Institution: | 1. Department of Physics, Feroze Gandhi College, Raebareli 229001, UP, India;2. Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan, India;1. Department of Physics, M.L. Sukhadia University, Udaipur 313001, India;2. Department of Physics, University of Mumbai, Vidyanagri, Santacruz (E), Mumbai 400098, India;3. Japan Synchrotron Radiation Research Institute, SPring8, 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan;1. Institute of Geotechnics, Slovak Academy of Sciences, Watsonova 45, 04353 Ko?ice, Slovakia;2. Bühler AG, CH-9240, Uzwil, Switzerland;3. Deakin University, Locked Bag 20000, Geelong, Victoria 3220, Australia |
| |
| Abstract: | The electronic structure of crystalline As2S3 and As2Se3 has been calculated in this paper. We present the energy bands, density of states (DOS) and the Compton profiles using the linear combination of atomic orbitals (LCAO) scheme based on the density functional theory (DFT). From the calculated total and partial density of states it is seen that the lone-pair p-states of sulphur/selenium contribute closest to the Fermi energy level. To interpret the theoretical data on the Compton line shape, we have measured the Compton profiles on a 100 mCi 241Am spectrometer. It is seen that the density functional theory within generalised gradient approximation gives a slightly better agreement with the experimental momentum densities. The nature of chemical bonding in arsenic chalcogenides is studied using Mulliken's population analysis and the experimentally measured equal-valence-electron-density profiles; As2S3 is found to be more ionic compared to As2Se3. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
