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22 lines
879 B
Plaintext
22 lines
879 B
Plaintext
These examples show how to perform gammaDFT calculations to stabilize
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the hole polaron in MgO according to
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S. Falletta and A. Pasquarello, Phys. Rev. Lett. 129, 126401 (2022)
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S. Falletta and A. Pasquarello, Phys. Rev. B 106, 125119, (2022)
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The examples show three different practical cases:
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- example1: gammaDFT calculation with energy evaluation
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- example2: gammaDFT atomic relaxation without energy evaluation
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- example3: gammaDFT calculation + scissor operator for bands
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For MgO, we use gamma=1.96, which enforces the piece-wise linearity
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condition and thus suppresses the many-body self-interaction of the
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polaron state.
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The use of the scissor operator is recommended to avoid resonances
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of the polaron level with the bands. For electron polarons, one might
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shift down in energy the valence band. For hole polarons, one might
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shift up in energy the conduction band.
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