Electronic properties of Laves phase ZrFe{sub 2} using Compton spectroscopy
- Department of Physics, University College of Science, ML Sukhadia University, Udaipur-313001 (India)
- UM-DAE Centre for Excellence in Basic Sciences, Vidyanagari, Santacruz(E), Mumbai-400098 (India)
First-ever experimental Compton profile of Laves phase ZrFe{sub 2}, using indigenous 20 Ci {sup 137}Cs Compton spectrometer, is presented. To analyze the experimental electron momentum density, we have deduced the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT and Hartree-Fock scheme within linear combination of atomic orbitals (LCAO) method. The energy bands and density of states are also calculated using LCAO prescription. The theoretical profile based on local density approximation gives a better agreement with the experimental profile than other reported schemes. The present investigations validate the inclusion of correlation potential of Perdew-Zunger in predicting the electronic properties of ZrFe{sub 2}.
- OSTI ID:
- 22606529
- Journal Information:
- AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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