DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885100" target="_blank" >RIV/60076658:12520/13:43885100 - isvavai.cz</a>
Result on the web
<a href="http://www.electrochemsci.org/papers/vol8/81112252.pdf" target="_blank" >http://www.electrochemsci.org/papers/vol8/81112252.pdf</a>
DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)
Original language description
Tetra-elastic is a new package for calculating the elastic constants of tetragonal structure. It is compatible with the highly accurate all electron full potential linearized augmented plane wave plus local orbital [FP-(L)APW+lo] method as implemented inWIEN2k code. The package is released recently; the package and the user guide are available on (http://www.wien2k.at/reg_user/unsupported/). In this paper we provide detail description of the formalism of calculating the elastic constants of tetragonalstructure. To testify the accuracy of the Tetra-elastic package several tetragonal structure compounds were used. The results show that the calculated elastic constants using Tetra-elastic exhibit better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E ''(epsilon) of polynomial fit E = E(epsilon) of energy vs strains at zero strain (epsilon = 0) is used to calculate the tetragonal el
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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Result continuities
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)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN
1452-3981
e-ISSN
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Volume of the periodical
8
Issue of the periodical within the volume
11
Country of publishing house
RS - THE REPUBLIC OF SERBIA
Number of pages
12
Pages from-to
12252-12263
UT code for WoS article
000326502600020
EID of the result in the Scopus database
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