Abstract
The effect of pressure has been studied on structural and electronic properties of LaOFeAs high-Tc superconductor by ab initio density functional theory by using pseudopotential Quantum Espresso code. The lattice parameters and ionic positions in the ambient pressure and some high pressure up to 20 GPa have been calculated. The obtained data versus the simple scaling relation for the ionic positions and distances for mechanical pressures have been discussed. The results of band structure and magnetic moment calculations of this compound versus the applied pressure are presented in this paper. The results are compared with the other experimental and computational data in the literature.
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