Ab initio calculations of the Hubbard U for the early lanthanides using the constrained random-phase approximation
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4102119
- author
- Nilsson, Fredrik LU ; Sakuma, Rei LU and Aryasetiawan, Ferdi LU
- organization
- publishing date
- 2013
- 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
- 2022-03-06 06:05:19
@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}}, }