First-principles molecular dynamics studies of liquid tellurium

First-principles molecular dynamics simulations of liquid tellurium at 1123 K and at continuously varied densities are presented. The question of why recent studies within density functional theory overestimated the number of nearest neighbours is analysed in terms of structure factors and contribut ions of different neighbour shells to the pair distribution functions where the local density approximation and the generalized gradient approximation were used for the exchange-correlation functional. A recently proposed Liq uid-liquid phase transition under high pressure is also addressed.