FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr(3) (A=As, Sb and Bi) under pressure effect

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012456" target="_blank" >RIV/60076658:12640/10:00012456 - 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

FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr(3) (A=As, Sb and Bi) under pressure effect

Popis výsledku v původním jazyce

Structural, electronic, elastic and optical properties of the cubic-antiperovskite-type ANSr(3). with A=As, Sb and Bi, are studied under pressure effect using the full-relativistic version of the full-potential augmented plane wave plus local orbitals method (FP-APW+lo). The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). Also we have used Engel and Vosko GGA formalism (GGA-EV) to improve the band gap results. The calculated bulk properties, including lattice constants, bulk moduli and their pressure derivatives are in reasonable agreement with the available data. The elastic constants C-ij and their pressure dependences are calculated using the total energy-strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lame's coefficients are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline ANSr(3) aggregates. The Debye temperature is est

Název v anglickém jazyce

FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr(3) (A=As, Sb and Bi) under pressure effect

Popis výsledku anglicky

Structural, electronic, elastic and optical properties of the cubic-antiperovskite-type ANSr(3). with A=As, Sb and Bi, are studied under pressure effect using the full-relativistic version of the full-potential augmented plane wave plus local orbitals method (FP-APW+lo). The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). Also we have used Engel and Vosko GGA formalism (GGA-EV) to improve the band gap results. The calculated bulk properties, including lattice constants, bulk moduli and their pressure derivatives are in reasonable agreement with the available data. The elastic constants C-ij and their pressure dependences are calculated using the total energy-strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lame's coefficients are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline ANSr(3) aggregates. The Debye temperature is est

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

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

Physica B - Condensed Matter

ISSN

0921-4526

e-ISSN

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Svazek periodika

405

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000275700200043

EID výsledku v databázi Scopus

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