FP-APW + lo study of the elastic, electronic and optical properties of the filled skutterudites CeFe4As12 and CeFe4Sb12

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010092" target="_blank" >RIV/60076658:12640/09:00010092 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

FP-APW + lo study of the elastic, electronic and optical properties of the filled skutterudites CeFe4As12 and CeFe4Sb12

Popis výsledku v původním jazyce

Using a full-relativistic version of the full-potential augmented plane wave plus local orbitals (FPAPW + lo) method within the local density approximation (LDA), we have studied the elastic, electronic and optical properties of the filled skutteruditesCeFe4As12 and CeFe4Sb12. Structural parameters, including lattice constant, internal free parameters and, bulk modulus and its pressure derivative were calculated. We have determined the full set of first-order elastic constants, Young?s modulus, Poisson?s ratio and the Debye temperature of these compounds. Band structures, density of states, pressure coefficients of energy band gaps are also given. It is found that both CeFe4As12 and CeFe4Sb12 are indirect band gap semiconductors. The valence band maximum (VBM) is located at C point, whereas the conduction band minimum (CBM) is located at N point. Optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss were calculated for ra

Název v anglickém jazyce

FP-APW + lo study of the elastic, electronic and optical properties of the filled skutterudites CeFe4As12 and CeFe4Sb12

Popis výsledku anglicky

Using a full-relativistic version of the full-potential augmented plane wave plus local orbitals (FPAPW + lo) method within the local density approximation (LDA), we have studied the elastic, electronic and optical properties of the filled skutteruditesCeFe4As12 and CeFe4Sb12. Structural parameters, including lattice constant, internal free parameters and, bulk modulus and its pressure derivative were calculated. We have determined the full set of first-order elastic constants, Young?s modulus, Poisson?s ratio and the Debye temperature of these compounds. Band structures, density of states, pressure coefficients of energy band gaps are also given. It is found that both CeFe4As12 and CeFe4Sb12 are indirect band gap semiconductors. The valence band maximum (VBM) is located at C point, whereas the conduction band minimum (CBM) is located at N point. Optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss were calculated for ra

Druh

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

CEP obor

BO - Biofyzika

OECD FORD obor

—

Projekt

—

Návaznosti

V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Rok uplatnění

2009

Kód důvěrnosti údajů

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

Název periodika

Current Opinion in Solid State & Materials Science

ISSN

1359-0286

e-ISSN

—

Svazek periodika

13

Číslo periodika v rámci svazku

5-6

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

—

EID výsledku v databázi Scopus

—