A modified Tersoff potential for the study of finite temperature properties of BP

Structural and thermodynamics properties of boron–phosphorus (BP) are investigated using molecular dynamics simulation based on a modified form of Tersoff potential as reported in a recent paper of Conrad and Scheerschmidt (Phys. Rev. B 58 (1998) 4538). In such potential model, the angular function is calculated from the hopping elements of the bond-order approach. The present study shows the availability of such new form of potential to reproduce with sufficient accuracy the finite properties in BP, which open the door to apply it for further III–V semiconductors.