Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43952399" target="_blank" >RIV/49777513:23640/18:43952399 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jallcom.2018.06.318" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.06.318</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2018.06.318" target="_blank" >10.1016/j.jallcom.2018.06.318</a>

Result language
angličtina
Original language name
Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds
Original language description
Optical and magnetic features of the A2V2O2 (A = Fe and Co) compounds are explored. Density functional theory (DFT) within a framework of FPLAPW (full-potential linearized augmented plane wave) method, as well as generalized gradient approximation plus the Hubbard parameter (GGA+U) and Hubbard onsite Coulomb interaction corrections are applied. U is evaluated assuming constraint generalized gradient approximation for transition metals Fe/Co and V. The calculated band structures for the Fe doped compounds demonstrate the metallic nature while for the Co doped we observe half metallicity possessing 100% spin polarization in the vicinity of the Fermi level. The inﬂuence of Fe/Co and V magnetic moment (mB) on the electronic, magnetic and optical features is explored in details additionally. The optical constants reveal the strong response for A2V2O2 (A = Fe and Co) in the IR (infra-red region) and UV (Ultra Violet) regions.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Computational and Experimental Design of Advanced Materials with New Functionalities</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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