Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010008" target="_blank" >RIV/60076658:12640/09:00010008 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/67179843:_____/09:00342927

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

Popis výsledku v původním jazyce

The structural, elastic, electronic and optical properties of ANCa(3) (A = Sb and Bi) compounds with the cubic antiperovskite structure have been investigated using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on the density functional theory, in conjunction with both the local density approximation and the generalized gradient approximation (GGA). For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko (GGA-EV) has been applied. The calculated structural properties, namely equilibrium lattice constant, bulk modulus and its first-order pressure derivative, are in good agreement with the available theoretical and experimental results. We have determined the full set of first-order elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature of these compounds. Band structures reveal that these compounds are direct energy band gap semiconductors. The analysi

Název v anglickém jazyce

Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

Popis výsledku anglicky

The structural, elastic, electronic and optical properties of ANCa(3) (A = Sb and Bi) compounds with the cubic antiperovskite structure have been investigated using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on the density functional theory, in conjunction with both the local density approximation and the generalized gradient approximation (GGA). For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko (GGA-EV) has been applied. The calculated structural properties, namely equilibrium lattice constant, bulk modulus and its first-order pressure derivative, are in good agreement with the available theoretical and experimental results. We have determined the full set of first-order elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature of these compounds. Band structures reveal that these compounds are direct energy band gap semiconductors. The analysi

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

Computational Materials Science

ISSN

0927-0256

e-ISSN

—

Svazek periodika

46

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000271024000036

EID výsledku v databázi Scopus

—