Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

A. Zaoui; A. Belabbes; R. Ahuja; M. Ferhat

doi:10.1016/j.physleta.2011.03.014

Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

A. Zaoui^*, A. Belabbes, R. Ahuja, M. Ferhat

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

Original language	English (US)
Pages (from-to)	1695-1697
Number of pages	3
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	375
Issue number	15
DOIs	https://doi.org/10.1016/j.physleta.2011.03.014
State	Published - Apr 11 2011
Externally published	Yes

Keywords

Ab initio
High pressure
Lattice dynamics
Polonium

ASJC Scopus subject areas

General Physics and Astronomy

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10.1016/j.physleta.2011.03.014

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title = "Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium",

abstract = "Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.",

keywords = "Ab initio, High pressure, Lattice dynamics, Polonium",

author = "A. Zaoui and A. Belabbes and R. Ahuja and M. Ferhat",

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T1 - Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

AU - Zaoui, A.

AU - Belabbes, A.

AU - Ahuja, R.

AU - Ferhat, M.

PY - 2011/4/11

Y1 - 2011/4/11

N2 - Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

AB - Low-pressure structural properties of simple cubic polonium are explored through first-principles density-functional theory based relativistic total energy calculations using pseudopotentials and plane-wave basis set, as well as linear-response theory. We have found that Po undergoes structural phase transition at low pressure near 2 GPa, where the element transforms from simple cubic to a mixture of two trigonal phases namely, hR1 (α=86°) and hR2 (α=97.9°) structures. The lattice dynamics calculations provide strong support for the observed phase transition, and show the dynamical stability (instability) of the hR2 (hR1) phase.

KW - Ab initio

KW - High pressure

KW - Lattice dynamics

KW - Polonium

UR - http://www.scopus.com/inward/record.url?scp=79953029584&partnerID=8YFLogxK

U2 - 10.1016/j.physleta.2011.03.014

DO - 10.1016/j.physleta.2011.03.014

M3 - Article

AN - SCOPUS:79953029584

SN - 0375-9601

VL - 375

SP - 1695

EP - 1697

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 15

ER -

Interplay between lattice dynamics and the low-pressure phase of simple cubic polonium

Abstract

Keywords

ASJC Scopus subject areas

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