DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884025" target="_blank" >RIV/60076658:12520/12:43884025 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jallcom.2012.07.107" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2012.07.107</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2012.07.107" target="_blank" >10.1016/j.jallcom.2012.07.107</a>
Alternative languages
Result language
angličtina
Original language name
DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
Original language description
A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show 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), used to calculate the orthorhombic elastic constants.
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
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Alloys and Compounds
ISSN
0925-8388
e-ISSN
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Volume of the periodical
543
Issue of the periodical within the volume
12
Country of publishing house
CH - SWITZERLAND
Number of pages
5
Pages from-to
147-151
UT code for WoS article
000311195000026
EID of the result in the Scopus database
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