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Structural, elastic, magnetic and electronic properties of 4d perovskite CaTcO 3 : a DFT+ U investigation

✍ Scribed by Zhang, Wei; Tong, Peiqing


Book ID
120019254
Publisher
Institute of Physics
Year
2012
Tongue
English
Weight
719 KB
Volume
24
Category
Article
ISSN
0953-8984

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✍ K. Haddadi; A. Bouhemadou; L. Louail πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 555 KB

We have investigated the structural, elastic and electronic properties of the anti-perovskite TlNCa 3 using ab initio calculations within the generalized gradient approximation and the local density approximation for the exchange-correlation potential. The lattice constant, bulk modulus, elastic con