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One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

Abstract:

Recently, Zacharias et al. developed an ab initio theory of temperaturedependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al.can be replaced by fully deterministic supercell calculations based on a single optimal configuration of t...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1103/PhysRevB.94.075125

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Department:
Oxford, MPLS, Materials
More by this author
Department:
Oxford, MPLS, Materials
Publisher:
American Physical Society Publisher's website
Journal:
Physical Review B Journal website
Volume:
94
Issue:
7
Pages:
075125
Publication date:
2016-08-05
Acceptance date:
2016-07-15
DOI:
ISSN:
2469-9969 and 2469-9950
Pubs id:
pubs:657444
URN:
uri:95aee8f4-6eec-4576-aba7-4bf1e5f596f1
UUID:
uuid:95aee8f4-6eec-4576-aba7-4bf1e5f596f1
Local pid:
pubs:657444

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