Showing 1 - 2 of 2 UKAEA Paper Results
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CCFE-PR(15)802015
Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and stronglycorrelated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d orbitals. This paper derives the most general s , p , and d orbital Hubbard-like Hamiltonians consistent with …
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2006
We present an investigation of systematic trends for the self-interstitial atom SIA defect behavior in body-centered cubic bcc transition metals using density-functional calculations. In all the nonmagnetic bcc metals the most stable SIA defect configuration has the 111 symmetry. Metals in group 5B of the periodic table V, Nb, Ta have significantly…
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