Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

A. Mirmelstein; A. Podlesnyak; Antonio M. Dos Santos; G. Ehlers; O. Kerbel; V. Matvienko; A. S. Sefat; B. Saparov; G. J. Halder; J. G. Tobin

doi:10.1103/PhysRevB.92.054102

Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

A. Mirmelstein, A. Podlesnyak, Antonio M. Dos Santos, G. Ehlers, O. Kerbel, V. Matvienko, A. S. Sefat, B. Saparov, G. J. Halder, J. G. Tobin

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Abstract

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

Original language	English
Article number	054102
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	92
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevB.92.054102
State	Published - Aug 3 2015

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10.1103/PhysRevB.92.054102

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Mirmelstein, A., Podlesnyak, A., Dos Santos, A. M., Ehlers, G., Kerbel, O., Matvienko, V., Sefat, A. S., Saparov, B., Halder, G. J., & Tobin, J. G. (2015). Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics, 92(5), Article 054102. https://doi.org/10.1103/PhysRevB.92.054102

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title = "Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations",

abstract = "The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.",

author = "A. Mirmelstein and A. Podlesnyak and {Dos Santos}, {Antonio M.} and G. Ehlers and O. Kerbel and V. Matvienko and Sefat, {A. S.} and B. Saparov and Halder, {G. J.} and Tobin, {J. G.}",

note = "Publisher Copyright: {\textcopyright} 2015 American Physical Society.",

year = "2015",

month = aug,

day = "3",

doi = "10.1103/PhysRevB.92.054102",

language = "English",

volume = "92",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

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Mirmelstein, A, Podlesnyak, A , Dos Santos, AM , Ehlers, G, Kerbel, O, Matvienko, V, Sefat, AS, Saparov, B, Halder, GJ & Tobin, JG 2015, 'Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations', Physical Review B - Condensed Matter and Materials Physics, vol. 92, no. 5, 054102. https://doi.org/10.1103/PhysRevB.92.054102

TY - JOUR

T1 - Pressure-induced structural phase transition in CeNi

T2 - X-ray and neutron scattering studies and first-principles calculations

AU - Mirmelstein, A.

AU - Podlesnyak, A.

AU - Dos Santos, Antonio M.

AU - Ehlers, G.

AU - Kerbel, O.

AU - Matvienko, V.

AU - Sefat, A. S.

AU - Saparov, B.

AU - Halder, G. J.

AU - Tobin, J. G.

PY - 2015/8/3

Y1 - 2015/8/3

N2 - The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

AB - The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

UR - http://www.scopus.com/inward/record.url?scp=84939814286&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.92.054102

DO - 10.1103/PhysRevB.92.054102

M3 - Article

AN - SCOPUS:84939814286

SN - 1098-0121

VL - 92

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 5

M1 - 054102

ER -

Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

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