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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

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

Publication year

2010

Confidentiality

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

Name of the periodical

Solid State Comunications

ISSN

0038-1098

e-ISSN

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Volume of the periodical

150

Issue of the periodical within the volume

39-40

Country of publishing house

GB - UNITED KINGDOM

Number of pages

5

Pages from-to

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UT code for WoS article

000282157000003

EID of the result in the Scopus database

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