Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 107, Issue 22, Pages 9969-9973Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1005242107
Keywords
metallization; new phase; solid disilane
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Funding
- National Natural Science Foundation of China [10979001]
- National Basic Research Program of China [2005CB724400]
- Changjiang Scholar and Innovative Research Team in University [IRT0625]
- National Found for Fostering Talents of Basic Science [J0730311]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001057]
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High-pressure structures of disilane (Si2H6) are investigated extensively by means of first-principles density functional theory and a random structure-searching method. Three metallic structures with P-1, Pm-3m, and C2/c symmetries are found, which are more stable than those of XY3-type candidates under high pressure. Enthalpy calculations suggest a remarkably wide decomposition (Si and H-2) pressure range below 135 GPa, above which three metallic structures are stable. Perturbative linear-response calculations for Pm-3m disilane at 275 GPa show a large electron-phonon coupling parameter lambda of 1.397 and the resulting superconducting critical temperature beyond the order of 10(2) K.
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