Universal medium-range order of amorphous metal oxides

Phys Rev Lett. 2013 Oct 11;111(15):155502. doi: 10.1103/PhysRevLett.111.155502. Epub 2013 Oct 9.

Abstract

We propose that the structure of amorphous metal oxides can be regarded as a dual-dense-random-packing structure, which is a superposition of the dense random packing of metal atoms and that of oxygen atoms. Our ab initio molecular dynamics simulations show that the medium-range order of amorphous HfO2, ZrO2, TiO2, In2O3, Ga2O3, Al2O3, and Cu2O is characterized by the pentagonal-bipyramid arrangement of metal atoms and that of oxygen atoms, and prove the validity of our dual-random-sphere-packing model. In other words, we find that the pentagonal medium-range order is universal independent of type of metal oxide.