𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of electronic structure, elastic and optical properties of anti-perovskite type alkali metal oxyhalides

✍ Scribed by Ramanna, J.; Yedukondalu, N.; Ramesh Babu, K.; Vaitheeswaran, G.

Book ID
120448050
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
711 KB
Volume
20
Category
Article
ISSN
1293-2558

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Ab initio investigation of the structura
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3
✍ 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

Ab initio study of structural, elastic,
Ab initio study of structural, elastic, electronic and optical properties of spinel SnMg2O4
✍ M. Reffas; A. Bouhemadou; R. Khenata; T. Ouahrani; S. Bin-Omran πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 412 KB

Ab initio study of structural, elastic, electronic and optical properties of the cubic spinel oxide SnMg 2 O 4 has been reported using the pseudo-potential plane-wave method within the local density approximation and the gradient generalized approximation for the exchange and correlation potential.

Ab initio study of electronic structure
Ab initio study of electronic structure and optical properties of heavy-metal azides: TlN3, AgN3, and CuN3
✍ Weihua Zhu; Heming Xiao πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 211 KB

## Abstract Detailed __ab initio__ studies on the electronic structure and optical properties of the heavy‐metal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond orde