Phonon softening induced phase transition of CeSiO<sub>4</sub>: a density functional theory study-Reference-Cited by-同舟云学术

Phonon softening induced phase transition of CeSiO₄: a density functional theory study

Published:2024 Issue:14 Volume:53 Page:6224-6233
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Zhao Xiaodong¹,Strzelecki Andrew C.²³,Dacheux Nicolas⁴^ORCID,Qi Liang⁵,Guo Xiaofeng¹²^ORCID

Affiliation:

1. Department of Chemistry, Washington State University, Pullman, Washington, 99164, USA

2. School of Mechanical and Materials Engineering, Washington State University, Pullman, Washington, 99164, USA

3. Earth and Environmental Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

4. ICSM, Univ Montpellier, CNRS, CEA, ENSCM, Site de Marcoule, Bagnols sur Cèze, 30207, France

5. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, 48109, USA

Abstract

We used DFT+U to explore high-P structures and energetics of CeSiO4, and found the stetindite → scheelite transition at ∼15 GPa (>8.4 GPa predicted by enthalpy) is driven by lattice instability, due to softening and imaginary state of the Eg1 mode.

Funder

National Science Foundation

Division of Earth Sciences

Division of Materials Research

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/DT/D4DT00179F

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