Nonorthogonal tight-binding molecular-dynamics scheme for silicon with improved transferability

Madhu Menon, K. R. Subbaswamy
1997 Physical Review B (Condensed Matter)  
A previously proposed ͓Phys. Rev. B 50, 11 577 ͑1994͔͒ generalized tight-binding theory for silicon incorporating explicit use of nonorthogonality of the basis is modified to improve transferability. Better agreement is obtained over the original scheme for bond lengths, high-pressure bulk phases, and vibrational frequencies.
doi:10.1103/physrevb.55.9231 fatcat:llidhomluzdx5azpjeqhyvird4