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Volumn 66, Issue 1, 2008, Pages 7-15

Application of Lanczos-based time-dependent density-functional theory approach to semiconductor nanoparticle quantum dots

Author keywords

[No Author keywords available]

Indexed keywords

A DENSITIES; BULK CRYSTALS; DENSITY-FUNCTIONAL THEORIES; LANCZOS; LANCZOS ALGORITHMS; LINEAR RESPONSE; LOWER ENERGIES; PLANE WAVES; PSEUDOPOTENTIAL; QUANTUM DOTS; SEMICONDUCTOR NANOPARTICLES; SI ATOMS; SI NANOPARTICLES; SUPERCELL APPROACHES; TIME-DEPENDENT DENSITY FUNCTIONAL THEORIES;

EID: 59349103551     PISSN: 14346028     EISSN: 14346036     Source Type: Journal    
DOI: 10.1140/epjb/e2008-00388-1     Document Type: Article
Times cited : (15)

References (63)
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    • A. Rubio, J.A. Alonso, X. Blase, L.C.B. ad S. G. Louie, Phys. Rev. Lett. 77, 247 (1996)
  • 48
    • 84864158336 scopus 로고    scopus 로고
    • Ph.D. thesis, Institut für Theoretische Physik, Freie Universität Berlin, Germany
    • H. Appel, Ph.D. thesis, Institut für Theoretische Physik, Freie Universität Berlin, Germany, 2007
    • (2007)
    • Appel, H.1
  • 54
    • 59349093092 scopus 로고    scopus 로고
    • S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, A. Kokalj, http://www.pwscf.org/
    • S. Baroni, A. Dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, A. Kokalj, http://www.pwscf.org/
  • 57
    • 59349104927 scopus 로고    scopus 로고
    • Files Si.pw91-n-van.UPF and H.pw91-van ak.UPF containing pseudopotentials for Si and H respectively from the PWscf pseudopotential library (available online at http://www.pwscf.org/pseudo.html) are used
    • Files "Si.pw91-n-van.UPF" and "H.pw91-van ak.UPF" containing pseudopotentials for Si and H respectively from the PWscf pseudopotential library (available online at http://www.pwscf.org/pseudo.html) are used
  • 60
    • 59349119475 scopus 로고    scopus 로고
    • During the construction and manipulation of our nanoparticle models, we have made use of the xyz-tools perl scripts written by S. Botti, M.A.L. Marques and available online at http://www.tddft.org
    • During the construction and manipulation of our nanoparticle models, we have made use of the "xyz-tools" perl scripts written by S. Botti, M.A.L. Marques and available online at http://www.tddft.org
  • 63
    • 84864156865 scopus 로고    scopus 로고
    • We perform DFT calculations of bulk diamond structure Si using the PWscf code with the same pseudopotentials and plane wave cutoff energies as in the quantum dot simulations, and a 5 × 5 × 5 Monkhorst-Pack sampling of the Brillouin zone. This calculation gives us a value of 5.47 Å (10.33 Bohr, for the lattice constant, with the corresponding Si-Si bond length being 2.37 Å 4.47 Bohr
    • We perform DFT calculations of bulk diamond structure Si using the PWscf code with the same pseudopotentials and plane wave cutoff energies as in the quantum dot simulations, and a 5 × 5 × 5 Monkhorst-Pack sampling of the Brillouin zone. This calculation gives us a value of 5.47 Å (10.33 Bohr ) for the lattice constant, with the corresponding Si-Si bond length being 2.37 Å (4.47 Bohr)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.