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Volumn 81, Issue 7, 2010, Pages

Order, miscibility, and electronic structure of Ag (Bi,Sb ) Te2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix: A first-principles study

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EID: 77954838749     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.075212     Document Type: Article
Times cited : (16)

References (62)
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    • Here, the structure is defined as a particular decoration of a the cation sublattice by Ag, Bi, and Sb atoms, with the anion sites fully occupied by Te ions. We thus limit our study to the alloy systems with equal number of cation (Ag,Bi,Sb) and anion (Te) atoms, and neglect the presence of interstitials, vacancies, and cation-anion antisites.
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    • We used a basis set energy cutoff of 350 eV and dense k meshes corresponding to at least 16000/ Natoms k points in the first Brillouin zone, where Natoms is the number of atoms in the supercell.
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    • Our final GGA-CE includes 9 pair, 22 three-body, and 5 four-body coefficients; the LDA-CE includes 8 pair, 10 three-body, and 4 four-body coefficients.
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    • Experimentally, SbTe substantially deviates from the formal stoichiometry (Ref.), indicating that entropy may indeed yield decisive contributions to its stability at finite temperatures. Note that BiTe is stable even without a similar entropic stabilization: BiTe has a lower energy than the Bi2 Te and Bi2 Te3 mixture in LDA, and is degenerate with this mixture in GGA.
    • Experimentally, SbTe substantially deviates from the formal stoichiometry (Ref.), indicating that entropy may indeed yield decisive contributions to its stability at finite temperatures. Note that BiTe is stable even without a similar entropic stabilization: BiTe has a lower energy than the Bi 2 Te and Bi 2 Te 3 mixture in LDA, and is degenerate with this mixture in GGA.
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    • We refer to this topological constraint as "the rocksalt constraint," which does not imply fixing atoms to the ideal rocksalt positions.
    • We refer to this topological constraint as "the rocksalt constraint," which does not imply fixing atoms to the ideal rocksalt positions.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.