Density-functional prediction of a surface magnetic phase in SrTiO3/LaAlO3 heterostructures induced by al vacancies

Physical Review Letters

Volumn 113, Issue 18, 2014, Pages

  Weston, L ^a   Cui, X Y ^a   Ringer, S P ^a   Stampfl, C ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRIC FIELDS; FERROMAGNETISM; HETEROJUNCTION BIPOLAR TRANSISTORS; STRONTIUM TITANATES; SURFACE DEFECTS; VACANCIES;

BUILT-IN ELECTRIC FIELDS; CATION VACANCIES; CHARGE COMPENSATION; DENSITY FUNCTIONALS; FERROMAGNETIC ALIGNMENT; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; MAGNETIC INTERACTIONS; MAGNETIC SURFACES;

ALUMINUM;

EID: 84908406104     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.113.186401     Document Type: Article

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35. The additional relaxation energy for the surface vacancy is approximated by comparing the total energies before and after relaxation for (Equation presented) in the two (Equation presented) layers nearest to the surface. The bond cutting energy is approximated by comparing the formation energy of (Equation presented) in bulk LAO and at an LAO surface without relaxation.