"3"^^ . "88" . . . . "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." . "Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes" . "Physical Review B" . "10.1103/PhysRevB.88.174103" . . . . . "Neugebauer, J." . "Raabe, D." . "Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes"@en . "RIV/00216224:14740/13:00066530!RIV14-MSM-14740___" . "14740" . "17" . . "Ab initio; properties of Ni4N; crystallophic phases"@en . "13"^^ . . . "000326819300001" . . "Fri\u00E1k, Martin" . . "RIV/00216224:14740/13:00066530" . "Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes" . "[F5AB5E5146A4]" . "1098-0121" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "\u0160ob, Mojm\u00EDr" . "Ma, D." . . "I, P(ED1.1.00/02.0068), P(GAP108/12/0311), P(GD106/09/H035), P(IAA100100920), P(LD12037)" . . . "7"^^ . . "http://link.aps.org/doi/10.1103/PhysRevB.88.174103" . . "Hemzalov\u00E1, Pavl\u00EDna" . "59206" . "Udyansky, A." . . . . "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."@en . . "Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes"@en . . .