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Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation

Nilsson, Fredrik LU ; Sakuma, Rei LU and Aryasetiawan, Ferdi LU (2013) In Physical Review B (Condensed Matter and Materials Physics) 88(12).
Abstract
In this work we have calculated U from first principles for the early lanthanides (Ce-Gd) using the constrained random phase approximation (cRPA). We compare the static limit of U with experimental estimations from x-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromat spectroscopy (BIS) spectra and also discuss the frequency dependence of U across the series. The localized subspace is constructed using maximally localized Wannier functions (MLWFs). We discuss the choice of parameters used to construct the Wannier functions and show that in the case of Eu and Gd, where the local density approximation does not yield the correct position of the 4f bands, a physically motivated choice gives better agreement with experiment.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
88
issue
12
article number
125123
publisher
American Physical Society
external identifiers
  • wos:000324304700001
  • scopus:84884896759
ISSN
1098-0121
DOI
10.1103/PhysRevB.88.125123
language
English
LU publication?
yes
id
9cd09c60-c843-4ff7-be70-ebb04b5e1b13 (old id 4102119)
date added to LUP
2016-04-01 13:28:14
date last changed
2020-11-29 05:42:30
@article{9cd09c60-c843-4ff7-be70-ebb04b5e1b13,
  abstract     = {In this work we have calculated U from first principles for the early lanthanides (Ce-Gd) using the constrained random phase approximation (cRPA). We compare the static limit of U with experimental estimations from x-ray photoemission spectroscopy (XPS) and bremsstrahlung isochromat spectroscopy (BIS) spectra and also discuss the frequency dependence of U across the series. The localized subspace is constructed using maximally localized Wannier functions (MLWFs). We discuss the choice of parameters used to construct the Wannier functions and show that in the case of Eu and Gd, where the local density approximation does not yield the correct position of the 4f bands, a physically motivated choice gives better agreement with experiment.},
  author       = {Nilsson, Fredrik and Sakuma, Rei and Aryasetiawan, Ferdi},
  issn         = {1098-0121},
  language     = {eng},
  number       = {12},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation},
  url          = {http://dx.doi.org/10.1103/PhysRevB.88.125123},
  doi          = {10.1103/PhysRevB.88.125123},
  volume       = {88},
  year         = {2013},
}