Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

G. Kresse and J. Hafner
Phys. Rev. B 49, 14251 – Published 15 May 1994
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Abstract

We present ab initio 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, (c) accurate nonlocal pseudopotentials, and (d) Nosé 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 30 ps. The computer-generated ensemble describes the structural, dynamic, and electronic properties of liquid and amorphous Ge in very good agreement with experiment. The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition. We report a detailed analysis of the local structural properties and their changes induced by an annealing process. The geometrical, bonding, and spectral properties of defects in the disordered tetrahedral network are investigated and compared with experiment.

  • Received 16 December 1993

DOI:https://doi.org/10.1103/PhysRevB.49.14251

©1994 American Physical Society

Authors & Affiliations

G. Kresse and J. Hafner

  • Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstra(27e 8–10, A-1040 Wien, Austria

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Issue

Vol. 49, Iss. 20 — 15 May 1994

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