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Volumn 82, Issue 13, 2010, Pages

Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism

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EID: 78049407372     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.134418     Document Type: Article
Times cited : (22)

References (27)
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  • 13
    • 78049407582 scopus 로고    scopus 로고
    • Specific pseudopotentials used are Fe.pbe-nd-rrkjus.UPF and Ni.pz-nd-rrkjus.UPF, both available on the QUANTUM ESPRESSO website.
    • Specific pseudopotentials used are Fe.pbe-nd-rrkjus.UPF and Ni.pz-nd-rrkjus.UPF, both available on the QUANTUM ESPRESSO website.
  • 14
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  • 19
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    • The 6×6×6 k -point grid used here has been verified to give sufficiently converged results for total energies, lattice parameters, and phonon frequencies, and thus also for thermal expansion. However, the magnetic moment for Ni does change upon using a denser k -point mesh, and for a 10×10×10 k -point grid the values obtained are 0.61 μB and 0.63 μB for LDA and GGA, respectively.
    • The 6 × 6 × 6 k -point grid used here has been verified to give sufficiently converged results for total energies, lattice parameters, and phonon frequencies, and thus also for thermal expansion. However, the magnetic moment for Ni does change upon using a denser k -point mesh, and for a 10 × 10 × 10 k -point grid the values obtained are 0.61 μ B and 0.63 μ B for LDA and GGA, respectively.
  • 27
    • 33645236077 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.73.104303
    • X. Sha and R. E. Cohen, Phys. Rev. B 73, 104303 (2006). 10.1103/PhysRevB.73.104303
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    • Sha, X.1    Cohen, R.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.