作者
Shakeel Ahmad Khandy, Dinesh C Gupta
发表日期
2016
期刊
RSC advances
卷号
6
期号
100
页码范围
97641-97649
出版商
Royal Society of Chemistry
简介
Systematic investigation of the ground state structure, which includes elastic and transport properties, of perovskite oxides REMnO3 (RE = Ce and Pr) has been carried out by first principles calculations. We present the analytical as well as DFT calculated equilibrium lattice constants which show good agreement with experimental data. Three independent elastic constants are emphasised to yield the corresponding mechanical properties, including the elastic moduli (B, G and Y), Poisson's ratio (ν), anisotropy factor (A) and Pugh ratio B/G, for these compounds. These calculations predict the brittle PrMnO3 as a less hard material than the ductile CeMnO3 oxide. Post DFT treatment involving Boltzmann's theory is conveniently employed to investigate the thermoelectric properties of these compounds. The analysis of the thermal transport properties specifies the dimensionless figure of merit of 0.24 and 0.19 at room …
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