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Author Kaur, Gurpreet ♦ Chinnappan, Ravi ♦ Panigrahi, B. K.
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 ♦ COMPARATIVE EVALUATIONS ♦ CRYSTAL STRUCTURE ♦ DENSITY ♦ ELECTRICAL PROPERTIES ♦ EQUILIBRIUM ♦ FERMI LEVEL ♦ HARTREE-FOCK METHOD ♦ URANIUM ♦ URANIUM-ALPHA
Abstract We have used the hybrid density functionals to study the structural and electronic properties of alpha-U. The fraction of exact Hartree Folk exchange used is varied from 0.0 to 0.6. The equilibrium volume is found to be underestimated and bulk modulus overestimated with HSE as compared to both calculated by PBE and the experimental values. Electronic bands below the Fermi level are found to shift to lower energy with respect to PBE electronic bands which itself gives the bands shifted to lower energies as compared to UPS experiments.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-05-23
Publisher Place United States
Volume Number 1731
Issue Number 1


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