First principles investigation on anomalous lattice shrinkage of W alloyed rock salt GeTe

Abstract

According to Vegard's law, larger radius atoms substitute for smaller atoms in a solid solution would enlarge the lattice parameters. However, by first-principles calculations, we have observed unusual lattice shrinkage when W replaces Ge in rock salt GeTe. We attribute this anomalous contract to the larger electronegativity difference between W and Te than between Ge and Te, which results in shorter W–Te bonds and pronounced local distortion around W dopants. The present work would provide new insight into the lattice parameter determination and a deeper understanding of the structural properties of ternary solid solutions.