NDLI: Negative thermal expansion in 2H CuScO<sub>2</sub> originating from the cooperation of transverse thermal vibrations of Cu and O atoms

Content Provider	Royal Society of Chemistry (RSC)
Author	Jia, Yu Chang, Dahu Sun, Qiang Yu, Weiyang
Copyright Year	2017
Abstract	Negative thermal expansion (NTE) originating from the transverse thermal vibrations of metal atoms is seldom reported, which is why the transparent conducting oxide 2H CuScO2 is such a unique case. Using the density functional theory (DFT) and the quasi-harmonic approximation (QHA), the thermal properties of 2H CuScO2 were investigated. The coefficient of thermal expansion (CTE) and the Grüneisen parameters of different vibrational modes were calculated, and we found that, up to a temperature of 200 K, 2H CuScO2 displays a strong NTE behavior along the c-axis (i.e. along the O–Cu–O linkage), with an average CTE of approximately −2 × 10−6 K−1. Our calculations are consistent with the experimental values. Furthermore, we reveal that low energy modes (0–150 cm−1) originating from the cooperation of transverse vibrations of Cu and O atoms, which result in larger negative Grüneisen parameters and vibrational frequency softening phenomenon under pressure, are the main reasons for the NTE of such materials with a 2H structure. Our findings not only provide a better understanding of the NTE mechanism, but also present a report on detailed abnormal thermal properties in 2H CuScO2 that have applications in electronic, electrochemical and optoelectronic devices.
Starting Page	2067
Ending Page	2072
Page Count	6
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	3
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07589d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Transparent conducting film Thermal expansion Optoelectronics Electrochemistry Density functional theory Quasi-harmonic approximation Eduard Grüneisen Negative thermal expansion NTE
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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