DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)

Kód výsledku v 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>

Výsledek na webu

<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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Jazyk výsledku

angličtina

Název v původním jazyce

DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

DFT Calculation for Elastic Constants of Tetragonal Structure of Crystalline Solids with WIEN2k Code: A New Package (Tetra-elastic)

Popis výsledku anglicky

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

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

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE

ISSN

1452-3981

e-ISSN

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Svazek periodika

8

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

12

Strana od-do

12252-12263

Kód UT WoS článku

000326502600020

EID výsledku v databázi Scopus

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