Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885170" target="_blank" >RIV/60076658:12520/13:43885170 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0925838812022475" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0925838812022475</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2012.12.028" target="_blank" >10.1016/j.jallcom.2012.12.028</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

Popis výsledku v původním jazyce

A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron full-potential (linearized) augmentedplane-wave plus local orbital [FP-(L) APW+lo] method implemented in WIEN2k code. This package is available with WIEN2k code. We have performed a convenient volume and c/a structure optimization by using 2D-optimize package. First, we find the best valueof c/a and therefore the energy for each volume, and then for those volumes and energies the equation of state (EOS) will obtained, and after that the value of c/a calculates within optimal volume. We have done 1D and 2D search of EOS for MnAs and Mg within PBE functional and compared the results with experimental data, the results of 2D search for EOS are better than 1D search of EOS. The cell parameters and the bulk modulus of 20 hexagonal structure compounds were calculated using the

Název v anglickém jazyce

Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

Popis výsledku anglicky

A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron full-potential (linearized) augmentedplane-wave plus local orbital [FP-(L) APW+lo] method implemented in WIEN2k code. This package is available with WIEN2k code. We have performed a convenient volume and c/a structure optimization by using 2D-optimize package. First, we find the best valueof c/a and therefore the energy for each volume, and then for those volumes and energies the equation of state (EOS) will obtained, and after that the value of c/a calculates within optimal volume. We have done 1D and 2D search of EOS for MnAs and Mg within PBE functional and compared the results with experimental data, the results of 2D search for EOS are better than 1D search of EOS. The cell parameters and the bulk modulus of 20 hexagonal structure compounds were calculated using the

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

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

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

—

Svazek periodika

555

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

5

Strana od-do

362-366

Kód UT WoS článku

000314909700060

EID výsledku v databázi Scopus

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