Lattice dynamics and phase stability of rhombohedral antimony under high pressure

A. Minelli; S. M. Souliou; T. Nguyen-Thanh; A. H. Romero; J. Serrano; W. Ibarra Hernandez; M. J. Verstraete; V. Dmitriev; A. Bosak

doi:10.1103/PhysRevB.100.104305

Lattice dynamics and phase stability of rhombohedral antimony under high pressure

A. Minelli, S. M. Souliou, T. Nguyen-Thanh, A. H. Romero, J. Serrano, W. Ibarra Hernandez, M. J. Verstraete, V. Dmitriev, A. Bosak

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6 Scopus citations

Abstract

The high pressure lattice dynamics of rhombohedral antimony have been studied by a combination of diffuse scattering and inelastic x-ray scattering. The evolution of the phonon behavior as a function of pressure was analyzed by means of two theoretical approaches: density functional perturbation theory and symmetry-based phenomenological phase transition analysis. This paper focuses on the first structural phase transition, SbI-SbIV, and the role of vibrations in leading the transition. The phonon dispersion exhibits complex behavior as one approaches the structural transition, with the branches, corresponding to the two transitions happening at high pressure in the Va elements (A7-to-BCC and A7-to-PC) both showing softening.

Original language	English
Article number	104305
Journal	Physical Review B
Volume	100
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.100.104305
State	Published - Sep 13 2019
Externally published	Yes

Funding

The authors would like to thank K. Syassen for the fruitful discussions and encouragement. D. Gambetti and J. Jacobs are also thanked for technical support during the experiment in ID28 and S. Popov for the scientific support in the preliminary diffuse scattering experiment at ID23. A.H.R. acknowledge the support of NSF under Grants No. 1434897 and No. 1740111, and DOE under Grant No. DOE DE-SC0016176. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), supported by National Science Foundation Grant No. OCI-1053575. Additionally, the authors acknowledge the computing support from Texas Advances Computer Center (TACC) with the Stampede 2 and Bridges supercomputer at Pittsburgh Supercomputer Center.

Funders	Funder number
National Science Foundation	1740111, 1434897, 1053575
U.S. Department of Energy

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abstract = "The high pressure lattice dynamics of rhombohedral antimony have been studied by a combination of diffuse scattering and inelastic x-ray scattering. The evolution of the phonon behavior as a function of pressure was analyzed by means of two theoretical approaches: density functional perturbation theory and symmetry-based phenomenological phase transition analysis. This paper focuses on the first structural phase transition, SbI-SbIV, and the role of vibrations in leading the transition. The phonon dispersion exhibits complex behavior as one approaches the structural transition, with the branches, corresponding to the two transitions happening at high pressure in the Va elements (A7-to-BCC and A7-to-PC) both showing softening.",

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AU - Hernandez, W. Ibarra

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AU - Dmitriev, V.

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Lattice dynamics and phase stability of rhombohedral antimony under high pressure

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