We report a detailed computationally study of the stability of the alkaline earth metal peroxides MO 2 (M ؍ Ba, Sr, Ca, Mg, Be) with respect to decomposition into the corresponding oxides MO and molecular oxygen using Hartree-Fock and density functional theory (DFT) techniques. A comparison betwee
Structural studies of alkaline earth metals in the one-component plasma approximation
✍ Scribed by R.V. Gopala Rao; U. Bandyopadhyay
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 517 KB
- Volume
- 159
- Category
- Article
- ISSN
- 0378-4371
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✦ Synopsis
The problem associated with the structure of alkaline earth metals in the liquid state is solved by using the one-component plasma approximation. In this approximation, any metal in the liquid state is treated as a system of coulombically interacting, positively charged, identical point charges in an atmosphere of conduction electrons. The weak coupling of the valence electrons to ions is taken into account and the structure factor is expressed in terms of the linear screening optimization approximation. The dielectric function due to Varl~,lshta and Singwi is used to consider the accurate description of electron correlation in metals. The static structure factors so obtained are in good agreement with experimental results.
📜 SIMILAR VOLUMES
## Abstract The lighter alkaline‐earth pernitrides BeN~2~, MgN and CaN~2~ have been structurally predicted by a series of density‐functional (GGA/PBE/PAW) electronic‐structure calculations. Despite their crystal chemistry clearly pointing towards the formulation M^2+^N~2~^2−^ with an NN distance o