Structural, Elastic, Electronic and Optical Properties of Cu3TMSe4 (TM = V, Nb and Ta) Sulvanite Compounds via First-Principles Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885110" target="_blank" >RIV/60076658:12520/13:43885110 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.ingentaconnect.com/content/asp/sam/2013/00000005/00000001/art00013?token=005319a61189b0ab0573d257025702c494a6c78314242382b797c4e7547543c7e386f642f466f911b41" target="_blank" >http://www.ingentaconnect.com/content/asp/sam/2013/00000005/00000001/art00013?token=005319a61189b0ab0573d257025702c494a6c78314242382b797c4e7547543c7e386f642f466f911b41</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1166/sam.2013.1435" target="_blank" >10.1166/sam.2013.1435</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structural, Elastic, Electronic and Optical Properties of Cu3TMSe4 (TM = V, Nb and Ta) Sulvanite Compounds via First-Principles Calculations

Popis výsledku v původním jazyce

The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW + lo) method within the density functional theory. Theexchange-correlation potential was treated with the generalized gradient approximation of Wu and Cohen (WC-GGA) to calculate the total energy. Moreover, the Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential(TB-mBJ) were also applied for the electronic and optical properties. The ground state properties, including, lattice constants, bulk modulus are in reasonable agreement with the available experimental and theoretical data. The elastic constants C-ij are computed using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio and anisotropic factor were derived from the obtained single-crystal elastic

Název v anglickém jazyce

Structural, Elastic, Electronic and Optical Properties of Cu3TMSe4 (TM = V, Nb and Ta) Sulvanite Compounds via First-Principles Calculations

Popis výsledku anglicky

The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW + lo) method within the density functional theory. Theexchange-correlation potential was treated with the generalized gradient approximation of Wu and Cohen (WC-GGA) to calculate the total energy. Moreover, the Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnson potential(TB-mBJ) were also applied for the electronic and optical properties. The ground state properties, including, lattice constants, bulk modulus are in reasonable agreement with the available experimental and theoretical data. The elastic constants C-ij are computed using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio and anisotropic factor were derived from the obtained single-crystal elastic

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

SCIENCE OF ADVANCED MATERIALS

ISSN

1947-2935

e-ISSN

—

Svazek periodika

5

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

97-106

Kód UT WoS článku

000316040900013

EID výsledku v databázi Scopus

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