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

Kresse, G., Hafner, J.·1994·Physical Review B

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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) Nos\'e 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.

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Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887

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Authors: Kresse, G., & Hafner, J.
Venue: Physical Review B
Publisher: American Physical Society (APS)
Published: 1994-05-15
Volume: 49
Issue: 20
Pages: 14251-14269
ISSN: 0163-1829 (ISSN-L)
1095-3795
DOI: 10.1103/physrevb.49.14251
OpenAlex: W2087698390
Cited by: 23,019
References: 3
FWCI: 26.20
Type: journal article
Language: en
Open access: closed
Licence: link.aps.org/licenses/aps-default-license (vor)

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

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