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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
DOI 10.1103/physrevb.49.14251
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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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Metadata

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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Kresse, G., & Hafner, J. (1994). Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Physical Review B. https://doi.org/10.1103/physrevb.49.14251

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