This HTML5 document contains 54 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n13http://localhost/temp/predkladatel/
n14http://linked.opendata.cz/resource/domain/vavai/projekt/
n4http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n6http://linked.opendata.cz/resource/domain/vavai/subjekt/
n5http://linked.opendata.cz/ontology/domain/vavai/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
rdfshttp://www.w3.org/2000/01/rdf-schema#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n8http://bibframe.org/vocab/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n11http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n20http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n18http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n21http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F00216224%3A14740%2F13%3A00066530%21RIV14-MSM-14740___/
n17http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n16http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n10http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n9http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F00216224%3A14740%2F13%3A00066530%21RIV14-MSM-14740___
rdf:type
n5:Vysledek skos:Concept
rdfs:seeAlso
http://link.aps.org/doi/10.1103/PhysRevB.88.174103
dcterms:description
We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures.
dcterms:title
Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes
skos:prefLabel
Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes
skos:notation
RIV/00216224:14740/13:00066530!RIV14-MSM-14740___
n5:predkladatel
n6:orjk%3A14740
n3:aktivita
n18:P n18:I
n3:aktivity
I, P(ED1.1.00/02.0068), P(GAP108/12/0311), P(GD106/09/H035), P(IAA100100920), P(LD12037)
n3:cisloPeriodika
17
n3:dodaniDat
n9:2014
n3:domaciTvurceVysledku
n4:6805078 n4:1614177 n4:4442741
n3:druhVysledku
n16:J
n3:duvernostUdaju
n20:S
n3:entitaPredkladatele
n21:predkladatel
n3:idSjednocenehoVysledku
59206
n3:idVysledku
RIV/00216224:14740/13:00066530
n3:jazykVysledku
n17:eng
n3:klicovaSlova
Ab initio; properties of Ni4N; crystallophic phases
n3:klicoveSlovo
n11:Ab%20initio n11:properties%20of%20Ni4N n11:crystallophic%20phases
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[F5AB5E5146A4]
n3:nazevZdroje
Physical Review B
n3:obor
n10:BM
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
7
n3:projekt
n14:IAA100100920 n14:GAP108%2F12%2F0311 n14:GD106%2F09%2FH035 n14:ED1.1.00%2F02.0068 n14:LD12037
n3:rokUplatneniVysledku
n9:2013
n3:svazekPeriodika
88
n3:tvurceVysledku
Neugebauer, J. Raabe, D. Friák, Martin Šob, Mojmír Ma, D. Hemzalová, Pavlína Udyansky, A.
n3:wos
000326819300001
s:issn
1098-0121
s:numberOfPages
13
n8:doi
10.1103/PhysRevB.88.174103
n13:organizacniJednotka
14740