Plekhanov, Evgeny, Hasnip, Philip James orcid.org/0000-0002-4314-4093, Sacksteder, Vincent et al. (4 more authors) (2018) Many-body renormalization of forces in f-electron materials. Phys. Rev. B. 075129.
Abstract
We present the implementation of dynamical mean-field theory (DMFT) in the CASTEP ab initio code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems with f -shell electrons: γ -cerium, cerium sesquioxide Ce2 O3 , and samarium telluride SmTe by using a Hubbard I solver. We find very good agreement with previous benchmark DFT+DMFT calculations of cerium compounds, while for SmTe we show the improved agreement with the experimental structural parameters as compared with LDA. Our implementation works equally well for both norm-conserving and ultrasoft pseudopotentials, and we apply it to the calculation of total energy, bulk modulus, equilibrium volumes, and internal forces in the two cerium compounds. In Ce2 O3 we report a dramatic reduction of the internal forces acting on coordinates not constrained by unit cell symmetries. This reduction is induced by the many-body effects, which can only be captured at the DMFT level. In addition, we derive an alternative form for treating the high-frequency tails of the Green function in Matsubara frequency summations. Our treatment allows a reduction in the bias when calculating the correlation energies and occupation matrices to high precision.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2018, American Physical Society. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details. |
Dates: |
|
Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/M011070/1 |
Depositing User: | Pure (York) |
Date Deposited: | 17 Aug 2018 09:20 |
Last Modified: | 21 Jan 2025 17:35 |
Published Version: | https://doi.org/10.1103/PhysRevB.98.075129 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.98.075129 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:134703 |