First Principle Study of Cubic SrMO<sub>3</sub>Perovskites (M = Ti, Zr, Mo, Rh, Ru)

• 作者: Avinash Daga K. S. Sharma Smita Sharma
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: Ab-initio Method PEROVSKITE LDA APPROXIMATION ABINIT
• 年，卷（期）: 2011,（8）
• 页码范围: 812-816
• 页数: 5页
• 分类号: O6

摘要

Lattice parameter and corresponding total free energy have been computed for cubic SrMO3 perovskites (M = Ti, Zr, Mo, Rh, Ru) using the first principle approach within Density functional theory. The results have been calculated using local density approximation (LDA) method. It is found that the calculated lattice parameter for all transition metal oxides are in good agreement with the available experimental data. The total free energy corresponding to this lattice constant has been calculated along with different components of the total free energy. All these calculations have been carried out using ABINIT computer code.