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Statements

Subject Item
n2:RIV%2F60076658%3A12520%2F12%3A43883652%21RIV13-MSM-12520___
rdf:type
skos:Concept n15:Vysledek
dcterms:description
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's coefficients, 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, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated. 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's coefficients, 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, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated.
dcterms:title
Theoretical investigations of NiTiSn and CoVSn compounds Theoretical investigations of NiTiSn and CoVSn compounds
skos:prefLabel
Theoretical investigations of NiTiSn and CoVSn compounds Theoretical investigations of NiTiSn and CoVSn compounds
skos:notation
RIV/60076658:12520/12:43883652!RIV13-MSM-12520___
n15:predkladatel
n16:orjk%3A12520
n5:aktivita
n19:P
n5:aktivity
P(ED2.1.00/01.0024)
n5:cisloPeriodika
8
n5:dodaniDat
n11:2013
n5:domaciTvurceVysledku
Reshak, Ali Hussain
n5:druhVysledku
n18:J
n5:duvernostUdaju
n17:S
n5:entitaPredkladatele
n13:predkladatel
n5:idSjednocenehoVysledku
174200
n5:idVysledku
RIV/60076658:12520/12:43883652
n5:jazykVysledku
n8:eng
n5:klicovaSlova
Electronic structure; Ab initio calculations; SB; NI; ZR; Z=SN; ENERGIES; PHASES; PRESSURE; FINITE STRAIN; SEMI-HEUSLER COMPOUNDS
n5:klicoveSlovo
n6:ZR n6:PRESSURE n6:ENERGIES n6:SB n6:Ab%20initio%20calculations n6:SEMI-HEUSLER%20COMPOUNDS n6:PHASES n6:FINITE%20STRAIN n6:NI n6:Z%3DSN n6:Electronic%20structure
n5:kodStatuVydavatele
US - Spojené státy americké
n5:kontrolniKodProRIV
[74BB1A5E3729]
n5:nazevZdroje
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
n5:obor
n14:BH
n5:pocetDomacichTvurcuVysledku
1
n5:pocetTvurcuVysledku
8
n5:projekt
n10:ED2.1.00%2F01.0024
n5:rokUplatneniVysledku
n11:2012
n5:svazekPeriodika
73
n5:tvurceVysledku
Khenata, R. Rabah, M. Merabet, M. Hichour, M. Ahmed, R. Reshak, Ali Hussain Rached, D. Bin Omran, S.
n5:wos
000304632100001
s:issn
0022-3697
s:numberOfPages
7
n9:doi
10.1016/j.jpcs.2012.03.014
n7:organizacniJednotka
12520