Record link: 
http://hdl.handle.net/20.500.12708/137567
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Title: 
Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals
en
Citation: 
Patra, A., Jana, S., Samal, P., Tran, F., Kalantari, L., Doumont, J., & Blaha, P. (2021). Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals. The Journal of Physical Chemistry C, 125(20), 11206–11215. https://doi.org/10.1021/acs.jpcc.1c02031
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Publisher DOI: 
10.1021/acs.jpcc.1c02031
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Publication Type: 
Article - Original Research Article
en
Language: 
English
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Authors: 
Patra, Abhilash 
Jana, Subrata 
Samal, Prasanjit 
Tran, Fabien 
Kalantari, Leila 
Doumont, Jan 
Blaha, Peter 
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Organisational Unit: 
E165-03 - Forschungsbereich Theoretische Chemie 
E165-03-2 - Forschungsgruppe Computational Materials Science - Home of WIEN2k 
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Journal: 
The Journal of Physical Chemistry C 
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ISSN: 
1932-7447
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Date (published): 
2021
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Number of Pages: 
10
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Publisher: 
American Chemical Society (ACS)
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Peer reviewed: 
Yes
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Keywords: 
General Energy; Electronic, Optical and Magnetic Materials; Physical and Theoretical Chemistry; Surfaces, Coatings and Films
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Research Areas: 
Computational Materials Science: 40%
Quantum Modelling and Simulation: 20%
Materials Characterization: 40%
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Science Branch: 
Chemie
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