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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Structural, Elastic, Electronic and Optical Properties of Cu3TMSe4 (TM = V, Nb and Ta) Sulvanite Compounds via First-Principles Calculations
Original language description
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
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
—

Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)