Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C3N4): DFT calculation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921989" target="_blank" >RIV/49777513:23640/14:43921989 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C3RA47130F" target="_blank" >http://dx.doi.org/10.1039/C3RA47130F</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C3RA47130F" target="_blank" >10.1039/C3RA47130F</a>

Result language
angličtina
Original language name
Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C3N4): DFT calculation
Original language description
The state-of-the-art all-electron full potential linear augmented plane wave based on density functional theory was applied for calculating the structural, electronic band structure, effective mass, density of state, and valence electron charge density of AA- and AB-stacking of carbon nitride (C3N4). Calculations were performed using four schemes, namely local density approximation (LDA-CA) by Ceperley-Alder, generalized gradient approximation developed by Perdew Burke and Ernzerhof (GGA-PBE), Engel-Vosko generalized gradient approximation (EV-GGA) and the recently developed modified Becke-Johnson (mBJ) potentials
Czech name
—
Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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