A new tight - binding total energy method for transition
نویسندگان
چکیده
A new general tight-binding total energy (TBTE) method is presented that accurately predicts energy diierences caused by small perturbations such as those occurring in the evaluation of elastic constants and phonon spectra as well as energy diierences from large changes in structure such as structural energy diierences, equations of state, and defect energies. Unlike other quantitative TBTE models, ours uses only an eigenvalue sum; no pair potential is required. We have applied the method to 11 transition and noble metals and obtained elastic constants, phonon spectra, and vacancy formation energies in very good agreement with both local density theory and experiment.
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