Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883579" target="_blank" >RIV/60076658:12520/12:43883579 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.commatsci.2011.10.001" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2011.10.001</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2011.10.001" target="_blank" >10.1016/j.commatsci.2011.10.001</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2

Popis výsledku v původním jazyce

The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi2Si2 and PrNi2Ge2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants Cu are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C. Electronic and bonding properties are discussed f

Název v anglickém jazyce

Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi2Si2 and PrNi2Ge2

Popis výsledku anglicky

The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi2Si2 and PrNi2Ge2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated within the local spin density approximation of Perdew and Wang (LSDA-PW). Moreover, we have added the Coulomb interaction U to improve the electronic band structure calculations and the magnetic properties. The calculated structural parameters are in good agreement with the experimental data. The elastic constants Cu are predicted using the total energy variation versus strain technique. The polycrystalline elastic moduli, namely; shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperature are derived from the obtained single-crystal elastic constants. Ductility behavior of these compounds is interpreted via the calculated elastic constants C. Electronic and bonding properties are discussed f

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

COMPUTATIONAL MATERIALS SCIENCE

ISSN

0927-0256

e-ISSN

—

Svazek periodika

54

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

303-311

Kód UT WoS článku

000300471500046

EID výsledku v databázi Scopus

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