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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Condensed Matter

ISSN

2352-2143

e-ISSN

—

Svazek periodika

25

Číslo periodika v rámci svazku

DEC 2020

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

"NESTRÁNKOVÁNO"

Kód UT WoS článku

000596633800003

EID výsledku v databázi Scopus

2-s2.0-85091216707