PHILOSOPHICAL MAGAZINE, cilt.97, ss.2129-2141, 2017 (SCI İndekslerine Giren Dergi)
We report, for the first time, the atomic structure of amorphous MgO based on ab initio molecular dynamics simulations. We find that its main building blocks are four-fold and five-fold coordinated configurations, similar to those formed in the liquid state. Its average coordination is estimated to beabout 4.36. The amorphous form having a perfect stoichiometry has a band gap energy of 2.4eV. On the other hand, Mg vacancies induce an insulator to metal transition and ferromagnetism in amorphous MgO whilst O vacancies do not cause such a transition, implying that the magnetism in amorphous MgO is related to the non-stoichiometry and Mg vacancies. With the application of pressure, the stoichiometric and non-stoichiometric (Mg vacancies) models undergo a phase transformation into a rocksalt state, suggesting that the electronic structure of the initial configurations has no influence on the resulting high-pressure phase in amorphous MgO.