- Conference date: 3–7 December 2012
- Location: Indian Institute of Technology, Bombay, Mumbai, India
To understand the exact role of Sr in the structural irregularities found in the layer, we have analyzed the pressure induced structural stability of solid solution, using ab-initio density functional theory through generalized gradient approximation with Perdew-Burke-Ernzerhof type parameterization as exchange correlation functional. The introduction of Sr at the site of Mg is responsible for the linear decrease in the structural transition (from its parent B1 phase to the most stable B2 phase) pressure. The ground state properties of the of MgO(SrO) solid solution with varying concentration of Strontium has also been discussed. The observed results are in agreement to other reported observations.
- Solid solutions
- High pressure
- Density functional theory
- Exchange correlation functionals
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