First-principles study of defect formation energies in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>LaO</mml:mi><mml:mi>X</mml:mi><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mo>(</mml:mo><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mtext>Sb</mml:mtext><mml:mo>,</mml:mo><mml:mspace width="4.pt" /><mml:mtext>Bi</mml:mtext><mml:mo>)</mml:mo></mml:mrow></mml:math>
نویسندگان
چکیده
We theoretically investigate defect formation energies in LaO$X$S$_2$ ($X=$Sb, Bi) using first-principles calculation. find that the oxygen vacancy is relatively stable, where its energy higher $X=$ Sb than Bi. An interesting feature of in-plane sulfur atom becomes more stable Bi, caused by an Sb$_2$ dimer and electron occupation impurity levels. The cation defects anion-cation antisite are positive for chemical equilibrium condition used this study. Fluorine likely replaces oxygen, negative both while much Our study clarifies stability several point suggests structural instability enhanced Sb, which seems to affect a change some defects.
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Rights: © 2002 American Physical Society (APS). This is the accepted version of the following article: Lee, Young Joo & von Boehm, J. & Pesola, M. & Nieminen, Risto M. 2002. First-principles study of migration, restructuring, and dissociation energies of oxygen complexes in silicon. Physical Review B. Volume 65, Issue 8. 085205/1-12. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.65.085205,...
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ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.105.094110