Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO3 (X=Sr and Ba) perovskite
โ Scribed by H. Rached; D. Rached; M. Rabah; R. Khenata; Ali H. Reshak
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 320 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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๐ SIMILAR VOLUMES
The hexagonal perovskite-type oxides A x BO 3 (A โซุโฌ Ca, Sr, Ba; B โซุโฌ Co, Ni) consist of (BO 3 ) chains made up of face-sharing BO 6 octahedra and BO 6 trigonal prisms. On the basis of molecular orbital calculations for their structural building blocks we examined why the transition metal atoms in
## Abstract For Abstract see ChemInform Abstract in Full Text.
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