Quasiparticle band structure of lanthanum hydride
Journal Article
·
· Physical Review B
OSTI ID:795355
- LBNL Library
We address the problem of the ground-state character of LaH3, a semiconductor compound predicted to be semimetallic within density-functional theory. An ab initio, quasiparticle calculation is performed whose results indicate a very large 1.1 eV opening of the band gap. Such results are obtained using the GW approximation in the calculation of the self-energy operator. The results are compared to existing experimental data.
- Research Organization:
- Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director, Office of Science. Office of Basic Energy Studies. Division of Materials Sciences; National Science Foundation (US)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 795355
- Report Number(s):
- LBNL--49830
- Journal Information:
- Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 64
- Country of Publication:
- United States
- Language:
- English
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