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Author Bhatt, Samir ♦ Kumar, Kishor ♦ Ahuja, B. L. ♦ Dashora, Alpa
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ CESIUM 137 ♦ COMPTON SPECTROMETERS ♦ CORRELATIONS ♦ DENSITY ♦ DENSITY FUNCTIONAL METHOD ♦ DENSITY OF STATES ♦ ELECTRONS ♦ FERRITES ♦ HARTREE-FOCK METHOD ♦ INCLUSIONS ♦ LAVES PHASES ♦ LCAO METHOD ♦ SPECTROSCOPY ♦ ZIRCONIUM COMPOUNDS
Abstract 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}.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-06
Publisher Place United States
Volume Number 1728
Issue Number 1


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