English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Calculations of Hubbard U from first-principles

MPS-Authors
/persons/resource/persons280118

Karlsson,  K.
Department Electronic Structure Theory (Ali Alavi), Max Planck Institute for Solid State Research, Max Planck Society;

/persons/resource/persons280095

Jepsen,  O.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

Aryasetiawan, F., Karlsson, K., Jepsen, O., & Schönberger, U. (2006). Calculations of Hubbard U from first-principles. Physical Review B, 74(12): 125106.


Cite as: https://hdl.handle.net/21.11116/0000-000E-FFA1-D
Abstract
The Hubbard U of the 3d transition metal series as well as SrVO3,
YTiO3, Ce, and Gd has been estimated using a recently proposed scheme
based on the random-phase approximation. The values obtained are
generally in good accord with the values often used in model
calculations but for some cases the estimated values are somewhat
smaller than those used in the literature. We have also calculated the
frequency-dependent U for some of the materials. The strong frequency
dependence of U in some of the cases considered in this paper suggests
that the static value of U may not be the most appropriate one to use
in model calculations. We have also made comparison with the
constrained local density approximation (LDA) method and found some
discrepancies in a number of cases. We emphasize that our scheme and
the constrained local density approximation LDA method theoretically
ought to give similar results and the discrepancies may be attributed
to technical difficulties in performing calculations based on currently
implemented constrained LDA schemes.