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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F06%3A00016999%21RIV07-MSM-22310___
rdf:type
skos:Concept n13:Vysledek
dcterms:description
The enthalpies of formation of three AIII nitrides, AlN, GaN, and InN with wurtzite-type structure, were assessed using an ab-initio density functional theory approach. A full-potential LAPW method within the generalized gradient approximation implemented in the WIEN2k package was employed to obtain the total cohesive energies of AIIIN, the corresponding metallic elements and the N2 molecule. Furthermore, the entropies and specific heats at T=298.15K were obtained from an analysis of the low temperature heat capacity data using a Debye-Einstein model. The total energies and the integrated low-temperature heat capacities were eventually combined to evaluate the resulting heats of formation of AIIIN at T =298.15 K. The enthalpies of formation of three AIII nitrides, AlN, GaN, and InN with wurtzite-type structure, were assessed using an ab-initio density functional theory approach. A full-potential LAPW method within the generalized gradient approximation implemented in the WIEN2k package was employed to obtain the total cohesive energies of AIIIN, the corresponding metallic elements and the N2 molecule. Furthermore, the entropies and specific heats at T=298.15K were obtained from an analysis of the low temperature heat capacity data using a Debye-Einstein model. The total energies and the integrated low-temperature heat capacities were eventually combined to evaluate the resulting heats of formation of AIIIN at T =298.15 K. The enthalpies of formation of three AIII nitrides, AlN, GaN, and InN with wurtzite-type structure, were assessed using an ab-initio density functional theory approach. A full-potential LAPW method within the generalized gradient approximation implemented in the WIEN2k package was employed to obtain the total cohesive energies of AIIIN, the corresponding metallic elements and the N2 molecule. Furthermore, the entropies and specific heats at T=298.15K were obtained from an analysis of the low temperature heat capacity data using a Debye-Einstein model. The total energies and the integrated low-temperature heat capacities were eventually combined to evaluate the resulting heats of formation of AIIIN at T =298.15 K.
dcterms:title
Calculation of Thermodynamic Properties of AIII Nitrides Calculation of Thermodynamic Properties of AIII Nitrides Výpočet termodynamických vlastností nitridů prvků skupiny AIII
skos:prefLabel
Calculation of Thermodynamic Properties of AIII Nitrides Výpočet termodynamických vlastností nitridů prvků skupiny AIII Calculation of Thermodynamic Properties of AIII Nitrides
skos:notation
RIV/60461373:22310/06:00016999!RIV07-MSM-22310___
n3:strany
66-70
n3:aktivita
n9:P n9:Z
n3:aktivity
P(GA104/03/0387), P(GA104/06/0642), Z(MSM6046137302)
n3:cisloPeriodika
1
n3:dodaniDat
n10:2007
n3:domaciTvurceVysledku
n6:6541690 n6:5395097
n3:druhVysledku
n4:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
467636
n3:idVysledku
RIV/60461373:22310/06:00016999
n3:jazykVysledku
n12:eng
n3:klicovaSlova
AIII nitrides; thermodynamic properties; enthalpy; entropy; cohesive energy; electronic structure
n3:klicoveSlovo
n8:thermodynamic%20properties n8:electronic%20structure n8:entropy n8:enthalpy n8:AIII%20nitrides n8:cohesive%20energy
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[D03AA621BDF7]
n3:nazevZdroje
Journal Cryst.Growth
n3:obor
n7:CA
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n14:GA104%2F03%2F0387 n14:GA104%2F06%2F0642
n3:rokUplatneniVysledku
n10:2006
n3:svazekPeriodika
286
n3:tvurceVysledku
Leitner, Jindřich Sedmidubský, David
n3:zamer
n16:MSM6046137302
s:issn
0022-0248
s:numberOfPages
5
n18:organizacniJednotka
22310