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Volumn 123, Issue 9, 2005, Pages

The effect of octahedral tilting on proton binding sites and transition states in pseudo-cubic perovskite oxides

Author keywords

[No Author keywords available]

Indexed keywords

PROTON BINDINGS; PROTON TRANSFERS; RELATIVE ENERGIES; ROTATIONAL BARRIERS;

EID: 25144511507     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2035099     Document Type: Article
Times cited : (104)

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    • The fast method uses a 2×2×2 Monkhorst-Pack k -point mesh, calculates partial wave occupancies with Gaussian smearing, and optimizes each band iteratively using a preconditioned residual minimization method with direct inversion subspace.
    • The fast method uses a 2×2×2 Monkhorst-Pack k -point mesh, calculates partial wave occupancies with Gaussian smearing, and optimizes each band iteratively using a preconditioned residual minimization method with direct inversion subspace.


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