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Volumn 98, Issue 18, 2011, Pages

Negative thermal expansion in ZnF2

Author keywords

[No Author keywords available]

Indexed keywords

FIRST PRINCIPLE CALCULATIONS; LATTICE PARAMETERS; LOW TEMPERATURES; NEGATIVE THERMAL EXPANSION; TEMPERATURE DEPENDENCE; UNIT-CELL VOLUME;

EID: 79957458593     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3588414     Document Type: Article
Times cited : (39)

References (18)
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    • Biernacki, S.1    Scheffler, M.2
  • 9
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    • H. M. Rietveld, J. Appl. Crystallogr. 0021-8898 2, 65 (1969). 10.1107/S0021889869006558
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  • 14
    • 79957527820 scopus 로고    scopus 로고
    • FULLPROF, a Rietveld and pattern matching and analysis program version, LLB, CEA-CNRS, France [http://www.ill.eu/sites/fullprof/].
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  • 16
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    • The exchange-correlation contribution has been described presently by the local density approximation (LDA) based on the Ceperly-Alder parametrization by Perdew and Zunger (Ref.).
    • The exchange-correlation contribution has been described presently by the local density approximation (LDA) based on the Ceperly-Alder parametrization by Perdew and Zunger (Ref.).
  • 17
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    • 2×b3×c) was constructed from the relaxed geometry containing 24 formula units (72 atoms). Total energies and Hellmann-Feynman forces were calculated for 8 structures resulting from individual displacements of the symmetry inequivalent atoms in the supercell, along with the inequivalent cartesian directions (±x, ±y, and ±z).
    • 2×b3×c) was constructed from the relaxed geometry containing 24 formula units (72 atoms). Total energies and Hellmann-Feynman forces were calculated for 8 structures resulting from individual displacements of the symmetry inequivalent atoms in the supercell, along with the inequivalent cartesian directions (±x, ±y, and ±z).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.