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  6. TR 288: Elastic Tuning and Response of Electronic Quantum Phases of Matter of Electronic Q
  7. TR 288 - Elasto-Q-Mat: Research Data
  8. Theoretical data for: Orbital occupancy and hybridization in strained SrVO3 epitaxial films
 
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Title(s)
TitleLanguage
Theoretical data for: Orbital occupancy and hybridization in strained SrVO3 epitaxial films
en
 
Author(s)
NameORCIDGNDAffiliation
Valadkhani, Adrian 
Theoretical Physics 
 
Project(s)
TR 288: Elastic Tuning and Response of Electronic Quantum Phases of Matter of Electronic Q 
 
Faculty
13 Physics
 
DFG-Subject
307-02 Theoretical Condensed Matter Physics
 
Date Issued
09 September 2021
 
Publisher(s)
Goethe-Universität Frankfurt
 
Handle
https://gude.uni-frankfurt.de/handle/gude/271
 
DOI
10.25716/gude.1p2x-5w0p
 

Type(s) of data
Dataset
 
Language(s)
en
 
Subject Keyword(s)
  • DFT

  • FPLO

  • hybridization

  • epitaxial strain

  • SrVO3

 
Abstract(s)
AbstractLanguage
These data were produced for an experimental paper of M. Mirjolet [1].
To generate them we used the density functional theory FPLO [2]. This gave us the integrated density of states, with whom we combined the different orbitals and atoms to obtain the results depicted in the publication [1].
The data of the post processing part are the data given in this upload. To reproduce the density functional part one needs to repeat the calculation. The input parameters are given in the publication [1].
For further information on the experimental data, please contact: mathieu.mirjolet@gmail.com.
[1] M. Mirjolet et al. Phys. Rev. Mater. 5, 095002 (2021)
[2] https://www.fplo.de/
en
 
Description(s)
DescriptionLanguage
The data given here are the ones to generate Fig. 3 of the paper by [1].
It contains several directories. The data directory contains the data in form of a csv file, with proper headers. The gnu directory cotains a plot script to plot these data. And the pdf directory has subdirectories, corresponding to each subplot of Fig. 3 in Ref [1].
There is an additional file called raw_full.ods. This contains all raw data deduced from density functional theory. It contains several test calculations as well, like a wannierization.
For further information on the experimental data, please contact: mathieu.mirjolet@gmail.com.
[1] M. Mirjolet et al. Phys. Rev. Mater. 5, 095002 (2021)
en
 

Related Resource(s)
Type of identifierIdentifierType of publicationType of relation
DOI
10.1103/PhysRevMaterials.5.095002
JournalArticle
IsSupplementTo
 

Funder(s)
NameType of identifierFunder identifierAward numberAward titleAward URI
Deutsche Forschungsgemeinschaft
Crossref Funder ID
TRR 288-422213477
 

License
Creative Commons Attribution 4.0 International (CC BY 4.0) cclicense-logocclicense-logo
 

Views
88
Acquisition Date
May 19, 2025
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Downloads
5
Acquisition Date
May 19, 2025
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