Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00066530" target="_blank" >RIV/00216224:14740/13:00066530 - isvavai.cz</a>

Alternative codes found

RIV/68081723:_____/13:00421173

Result on the web

<a href="http://link.aps.org/doi/10.1103/PhysRevB.88.174103" target="_blank" >http://link.aps.org/doi/10.1103/PhysRevB.88.174103</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.88.174103" target="_blank" >10.1103/PhysRevB.88.174103</a>

Result language

angličtina

Original language name

Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

Original language 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 N2gas 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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2013

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

88

Issue of the periodical within the volume

17

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

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UT code for WoS article

000326819300001

EID of the result in the Scopus database

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