Electronic structure and optical properties of b-RbSm(MoO4)2 from spin polarization calculations: DFTþU

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F17%3A43932102" target="_blank" >RIV/49777513:23640/17:43932102 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.matchemphys.2017.02.011" target="_blank" >http://dx.doi.org/10.1016/j.matchemphys.2017.02.011</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.matchemphys.2017.02.011" target="_blank" >10.1016/j.matchemphys.2017.02.011</a>

Result language
angličtina
Original language name
Electronic structure and optical properties of b-RbSm(MoO4)2 from spin polarization calculations: DFTþU
Original language description
We explored the influence of the inclusion of spin polarization on the energy band gap of bRbSm(MoO4)2. Calculations explored that the appearance of Sm-4f states at the conduction band minimum (CBM) of the spin-up case causes a significant influence on ground state properties of b- RbSm(MoO4)2.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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