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結果 (英文) 1:

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結果 (英文) 2:

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結果 (英文) 3:

Present ab initio We quantum-mechanical molecular-dynamics simulations of the liquid-metal amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the one-electron states (b), exact energy minimization and hence calculation of the exact Hellmann-Feynman forces after each molecular-dynamics step using preconditioned conjugate-gradient techniques, accurate nonlocal pseudopotentials (c), and (d) Nos dynamics for generating a canonical ensemble. This method gives perfect control of the adiabaticity of the electron-ion ensemble and allows us to perform simulations over more than The computer-generated ensemble describes 30 PS. the structural, dynamic and, electronic properties of liquid and amorphous Ge in very good agreement with experiment. Simulation allows The us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. Report a We detailed analysis of the local structural properties and their changes induced by an annealing process. Geometrical and, bonding, spectral properties of defects in the The disordered tetrahedral network are investigated and compared with experiment.