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High-Pressure Phases of Silane
Open accessAbstract
High-pressure phases of silane SiH4 are predicted using first-principles electronic structure methods. We search for low-enthalpy structures by relaxing from randomly chosen initial configurations, a strategy which is demonstrated to work well for unit cells containing up to at least ten atoms. We predict that silane will metallize at higher pressures than previously anticipated but might show high-temperature superconductivity at experimentally accessible pressures.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Cited by
Crystal structure prediction via particle-swarm optimization
Wang, Y., Lv, J., Zhu, L., & Ma, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.094116 · Cited by 2,747
Ab initio random structure searching
Pickard, C. J., & Needs, R. J. (2011) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/23/5/053201 · Cited by 1,302
Self-citationPredicted Novel High-Pressure Phases of Lithium
Lv, J., Wang, Y., Zhu, L., & Ma, Y. (2011) · Physical Review Letters · doi:10.1103/physrevlett.106.015503 · Cited by 566
The Chemical Imagination at Work in Very Tight Places
Grochala, W., Hoffmann, R., Feng, J., & Ashcroft, N. W. (2007) · Angewandte Chemie International Edition · doi:10.1002/anie.200602485 · Cited by 470
Machine Learning a General-Purpose Interatomic Potential for Silicon
Bartók, A. P., Kermode, J., Bernstein, N., & Csányi, G. (2018) · Physical Review X · doi:10.1103/physrevx.8.041048 · Cited by 470
Metadata
- Authors
- Pickard, C. J., & Needs, R. J.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2006-07-27
- Volume
- 97
- Issue
- 4
- Pages
- 045504-045504
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1983077902
- Cited by
- 728
- References
- 2
- FWCI
- 15.24
- Type
- journal article
- Language
- en
- Open access
- green
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- Pickard, C. J., & Needs, R. J. (2006). High-Pressure Phases of Silane. Physical Review Letters. https://doi.org/10.1103/physrevlett.97.045504
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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