DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

Popis výsledku anglicky

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.

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

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Svazek periodika

543

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

5

Strana od-do

147-151

Kód UT WoS článku

000311195000026

EID výsledku v databázi Scopus

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