Theoretical investigations of NiTiSn and CoVSn compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883652" target="_blank" >RIV/60076658:12520/12:43883652 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jpcs.2012.03.014" target="_blank" >http://dx.doi.org/10.1016/j.jpcs.2012.03.014</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jpcs.2012.03.014" target="_blank" >10.1016/j.jpcs.2012.03.014</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigations of NiTiSn and CoVSn compounds

Popis výsledku v původním jazyce

The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C-ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame'scoefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C-ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Gamma point for NiTiSn and at the L point for CoVSn, r

Název v anglickém jazyce

Theoretical investigations of NiTiSn and CoVSn compounds

Popis výsledku anglicky

The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C-ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame'scoefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C-ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Gamma point for NiTiSn and at the L point for CoVSn, r

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

—

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 PHYSICS AND CHEMISTRY OF SOLIDS

ISSN

0022-3697

e-ISSN

—

Svazek periodika

73

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

975-981

Kód UT WoS článku

000304632100001

EID výsledku v databázi Scopus

—