Ab initio molecular-dynamics study of liquid alkali-tellurium mixtures

The structural and electronic properties of liquid RbxTe1-x mixtures (x = 0 .0, 0.2 and 0.5) are studied by an ab initio molecular-dynamics (MD) simula tion. It is shown that the transition from metallic to semiconducting state s by adding Rb atoms is reproduced and that this transition is related to t he structural change in the Te chain. We confirm by calculating the electro nic density of states that almost complete charge transfer from Rb to Te oc curs in the mixtures. The correlation between the spatial distribution of t he transferred charge in the Te chains and the positions of Rb+ ions is inv estigated. (C) 1999 Elsevier Science B.V. All rights reserved.