Atomistic study of zinc-blende BAs from molecular dynamics

The structural and dynamical properties of zinc-blende BAs are calculated within a three-body Tersoff potential coupled with a molecular-dynamics simulation scheme for temperatures ranging from 300 to 900 K. A good agreement between the calculated and the available theoretical data of the lattice constant, bulk modulus and its derivative and the cohesion energy are obtained. We have also calculated the lattice thermal expansion, and specific heat. The structural properties of BAs in the rocksalt structure are also studied and compared with other works. (C) 1999 Elsevier Science B.V.