Prediction study of the structural and elastic properties for the cubic skutterudites LaFe(4)A(12) (A = P, As and Sb) under pressure effect

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012162" target="_blank" >RIV/60076658:12640/10:00012162 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Prediction study of the structural and elastic properties for the cubic skutterudites LaFe(4)A(12) (A = P, As and Sb) under pressure effect

Popis výsledku v původním jazyce

We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchange-correlation potential to investigate the systematic trends for structural and elastic properties of the cubic LaFe4Al2 skutterudites' family depending on the type of A pnicogen atom (A stands for P. As and Sb). The calculated equilibrium lattice constants and internal free parameters are in good agreement withthe experimental results. For the first time, the numerical estimates of the independent elastic constants and their pressure dependence are performed using the total energy variation as function of strain technique. Isotropic elastic parameters and related properties, namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Lame's coefficients, average sound velocity and Debye temperature, are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal p

Název v anglickém jazyce

Prediction study of the structural and elastic properties for the cubic skutterudites LaFe(4)A(12) (A = P, As and Sb) under pressure effect

Popis výsledku anglicky

We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchange-correlation potential to investigate the systematic trends for structural and elastic properties of the cubic LaFe4Al2 skutterudites' family depending on the type of A pnicogen atom (A stands for P. As and Sb). The calculated equilibrium lattice constants and internal free parameters are in good agreement withthe experimental results. For the first time, the numerical estimates of the independent elastic constants and their pressure dependence are performed using the total energy variation as function of strain technique. Isotropic elastic parameters and related properties, namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Lame's coefficients, average sound velocity and Debye temperature, are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal p

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název periodika

Solid State Comunications

ISSN

0038-1098

e-ISSN

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Svazek periodika

150

Číslo periodika v rámci svazku

39-40

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000282157000003

EID výsledku v databázi Scopus

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