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Computed energy gap in krypton
Author(s) -
Boring Michael
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080848
Subject(s) - krypton , hartree–fock method , energy (signal processing) , atomic physics , band gap , total energy , electronic band structure , physics , chemistry , quantum mechanics , xenon , psychology , displacement (psychology) , psychotherapist
Abstract The energy bands of Kr have been computed self‐consistently via the APW method. It is found that an energy‐dependent exchange potential that simulates the true Hartree‐Fock operator in atoms rather well gives a reasonable energy band gap. This result is in disagreement with Lipari's Hartree‐Fock energy band calculation for krypton.