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Volumn 93, Issue 22, 2008, Pages

Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study

Author keywords

[No Author keywords available]

Indexed keywords

DEFECTS; ELECTRIC PROPERTIES; FIELD EFFECT TRANSISTORS; HAFNIUM; HAFNIUM COMPOUNDS; MAGNESIUM; MAGNESIUM PRINTING PLATES; OXYGEN; SOLID STATE PHYSICS; TRANSISTORS; VACANCIES;

EID: 57349120035     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3040306     Document Type: Article
Times cited : (34)

References (20)
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    • G. Kresse and J. Furthmüller, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
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    • Kresse, G.1    Furthmüller, J.2
  • 13
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  • 14
    • 57349182072 scopus 로고    scopus 로고
    • We confirmed that the 96-atom supercell is sufficiently large. The formation energy of [MgHf (VO3) 2] +2, which is the largest defect in our calculations, is changed only by 0.08 eV as extending cell size from 72-atom to the 96-atom supercell.
    • We confirmed that the 96-atom supercell is sufficiently large. The formation energy of [MgHf (VO3) 2] +2, which is the largest defect in our calculations, is changed only by 0.08 eV as extending cell size from 72-atom to the 96-atom supercell.
  • 15
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    • The computational band ga(3.9 eV) underestimates the experimental value [5.7 eV (Ref.)] due to the common problem of LDA. Our conclusion, however, is not significantly affected by this issue because all the thermodynamic transition levels are energetically far distant from the conduction band minimum (Fig.) and the corresponding wave functions are well localized at the defect sites (not shown).
    • The computational band gap (3.9 eV) underestimates the experimental value [5.7 eV (Ref.)] due to the common problem of LDA. Our conclusion, however, is not significantly affected by this issue because all the thermodynamic transition levels are energetically far distant from the conduction band minimum (Fig.) and the corresponding wave functions are well localized at the defect sites (not shown).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.