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Volumn 84, Issue 2, 2011, Pages

Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles

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EID: 79961196560     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.020508     Document Type: Article
Times cited : (61)

References (40)
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    • The results presented here are obtained using density functional perturbation theory (Ref.) within the local density approximation (LDA) as implemented in the quantum espresso package (Ref.). We employed norm-conserving pseudopotentials (Ref.) and a plane wave basis set with a cutoff of 70 Ry. Dynamical matrices were calculated on a (2)3 grid in reciprocal (q space), and phonon dispersions and DOS were then obtained by Fourier transformation of the real-space force constants. For the self-consistent calculations of phonon frequencies, we employed a (2)3 grid in k space.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.