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Electronic structure of SrVO3 within GW plus DMFT

Sakuma, Rei LU ; Werner, Ph and Aryasetiawan, Ferdi LU (2013) In Physical Review B (Condensed Matter and Materials Physics) 88(23).
Abstract
We present a detailed calculation of the electronic structure of SrVO3 based on the GW + DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as a careful treatment of the Fermi level, are crucial for obtaining an accurate and coherent picture of the quasiparticle band structure and satellite features of SrVO3. The GW + DMFT results for SrVO3 are not attainable within the GW approximation or the LDA + DMFT scheme. We also compare the results of GW + DMFT to DMFT calculations based on the GW quasiparticle bands.
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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
23
article number
235110
publisher
American Physical Society
external identifiers
  • wos:000328678200002
  • scopus:84890596402
ISSN
1098-0121
DOI
10.1103/PhysRevB.88.235110
language
English
LU publication?
yes
id
1acd5b11-170d-4f6a-ad50-2480d3f5354f (old id 4265884)
date added to LUP
2016-04-01 13:19:23
date last changed
2022-04-21 20:57:36
@article{1acd5b11-170d-4f6a-ad50-2480d3f5354f,
  abstract     = {{We present a detailed calculation of the electronic structure of SrVO3 based on the GW + DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as a careful treatment of the Fermi level, are crucial for obtaining an accurate and coherent picture of the quasiparticle band structure and satellite features of SrVO3. The GW + DMFT results for SrVO3 are not attainable within the GW approximation or the LDA + DMFT scheme. We also compare the results of GW + DMFT to DMFT calculations based on the GW quasiparticle bands.}},
  author       = {{Sakuma, Rei and Werner, Ph and Aryasetiawan, Ferdi}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  number       = {{23}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B (Condensed Matter and Materials Physics)}},
  title        = {{Electronic structure of SrVO3 within GW plus DMFT}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.88.235110}},
  doi          = {{10.1103/PhysRevB.88.235110}},
  volume       = {{88}},
  year         = {{2013}},
}