Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111342
Title: Structural Stability of CuAl2O4 under Pressure
Authors: Agzamova, P. A.
Belik, A. A.
Streltsov, S. V.
Issue Date: 2021
Publisher: IOP Publishing Ltd
IOP Publishing
Citation: Agzamova P. A. Structural Stability of CuAl2O4 under Pressure / P. A. Agzamova, A. A. Belik, S. V. Streltsov. — DOI 10.21538/0134-4889-2020-26-1-89-101 // Journal of Physics Condensed Matter. — 2021. — Vol. 33. — Iss. 3. — 35403.
Abstract: Structural properties of CuAl2O4, which was recently argued to show unusual suppression of the Jahn–Teller distortions by the spin–orbit coupling, are investigated under pressures up to 6 GPa. Analysis of x-ray powder diffraction experiments shows that CuAl2O4 gets unstable and decomposes onto CuO and Al2O3 at pressures ∼6 GPa and temperature ∼1000 K. This finding is complemented by the density-functional theory + U + spin–orbit coupling calculations, which demonstrate that this instability is partially driven by a (relatively) large compressibility of strongly Jahn–Teller distorted CuO. © 2020 IOP Publishing Ltd Printed in the UK.
Keywords: HIGH PRESSURE
SPINELS
SPIN–ORBIT-COUPLING
ALUMINA
ALUMINUM OXIDE
COPPER OXIDES
STABILITY
X RAY POWDER DIFFRACTION
ORBIT COUPLING
STRUCTURAL STABILITIES
DENSITY FUNCTIONAL THEORY
URI: http://hdl.handle.net/10995/111342
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85095707211
PURE ID: 20114526
ISSN: 0953-8984
DOI: 10.21538/0134-4889-2020-26-1-89-101
metadata.dc.description.sponsorship: SVS is grateful to I Leonov for discussion of structural stability of normal and inverse spinels. Theoretical calculations were supported by the Russian Science Foundation via program RSF 20-62-46047. AAB was partly supported by JSPS KAKENHI Grant Number JP20H05276, a research grant (40-37) from Nippon Sheet Glass Foundation for Materials Science and Engineering, and Innovative Science and Technology Initiative for Security (Grant Number JPJ004596) from Acquisition, Technology, and Logistics Agency (ATLA), Japan. We also thank 02.A03.21.0006 project of Russian Ministry of Education.
RSCF project card: 20-62-46047
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-85095707211.pdf741,12 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.