413 citations
- Friedrich Schiller University JenaDE31 papers
- Centre National de la Recherche ScientifiqueFR8 papers
- Helmholtz Institute JenaDE7 papers
- Fraunhofer Institute for Applied Optics and Precision EngineeringDE6 papers
- Max Planck Institute for the Science of LightDE5 papers
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- Max Planck Institute for AstronomyDE4 papers
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cond-mat.mtrl-sci2025
Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
Ahsan Javed, Mahvish Shaheen, Muhammad Shahbaz +3
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental…
cond-mat.mtrl-sci2008★ 81 cited
Band structure of ZnO from resonant x-ray emission spectroscopy
A. R. H. Preston, B. J. Ruck, L. F. J. Piper +7
Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculate…
cond-mat.mtrl-sci2006★ 413 cited
First-principles studies of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs
A. Schleife, F. Fuchs, J. Furthmüller +1
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to inves…