Stability and electronic structure of the (1×1) SrTiO 3(110) polar surfaces by first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 3, 2003, Pages 354181-3541813

  Bottin, François ^a   Finocchi, Fabio ^a   Noguera, Claudine ^a  

^a SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; STRONTIUM; TITANIUM DIOXIDE;

ARTICLE; CHEMICAL COMPOSITION; MATHEMATICAL ANALYSIS; POLARIZATION; STOICHIOMETRY; STRUCTURE ANALYSIS; THERMODYNAMICS;

EID: 0142188550     PISSN: 10980121     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

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54. The uncertainty associated to this value, because of the number of bulk layers considered and the convergence with respect to the number of k points, is smaller than the thickness convergence one.
55. The - TS term is neglected for typical temperatures T (S is the entropy of the system).