Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43961709" target="_blank" >RIV/49777513:23640/20:43961709 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.cocom.2020.e00506" target="_blank" >https://doi.org/10.1016/j.cocom.2020.e00506</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cocom.2020.e00506" target="_blank" >10.1016/j.cocom.2020.e00506</a>

Result language
angličtina
Original language name
Electronic, elastic, thermodynamic and vibrational properties of Li6BeZrF12: Insights from DFT-based computer simulation
Original language description
The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient approximation (GGA). The tetragonal lattice constants (a and c) have been estimated and compared to the experimental results. The study of the electronic band structure and electronic energy density of states of this compound reveals that Li6BeZrF12 is an insulator. The elastic parameters, e.g., the single crystal elastic constants, bulk, shear and Young’s moduli and Poisson ratio are theoretically calculated for the first time. Thermal properties, including the thermal expansion coefficient, the heat capacity and Debye temperature, have been investigated using the quasi-harmonic Debye model. To the best of our knowledge this stands as the first quantitative theoretical prediction of the physical properties for this quaternary compound.
Czech name
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Czech description
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Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS 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
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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