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First-principles study of Sc-doping effect on the stability, electronic structure and photocatalytic properties of Sr2TiO4

โœ Scribed by Yun, J.N.; Zhang, Z.Y.; Yan, J.F.; Zhao, W.


Book ID
123446716
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
557 KB
Volume
542
Category
Article
ISSN
0040-6090

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An investigation into the equation of state (EOS), electronic and elastic properties of Zr 2 SC has been conducted by first-principles pseudopotential calculations. The calculated EOS is well consistent with the recent experimental reports. The absence of band gap at the Fermi level and the finite v