作者
Shakeel Ahmad Khandy, Dinesh C Gupta
发表日期
2016
期刊
RSC advances
卷号
6
期号
53
页码范围
48009-48015
出版商
Royal Society of Chemistry
简介
Self-consistent ab initio calculations with highly precise spin-polarised, density functional theory (DFT) have been performed for the first time, to study the structural stability, mechanical and magneto-electronic properties of cubic perovskite PbTaO3. The DFT as well as the analytically calculated values of tolerance factor, in addition to stable-phase optimization, mechanical and elastic properties show stability of the present material in the cubic phase with a reasonably stiff nature and ductile properties. The symmetric spin-polarised band structure of both the spin (up and down) channels reveals zero spin polarisation at the Fermi level. Moreover, the insignificant total and individual spin magnetic moments of adjacent atoms and magnetic susceptibility calculations via the post-DFT treatment predict the paramagnetic nature of the material. Based on results of the present study, the paramagnetic metal PbTaO3 material …
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