Zobrazeno 1 - 10
of 18
pro vyhledávání: '"R. Michael Sheetz"'
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 9:2008-2012
We report results of theoretical calculations for optical properties and electronic conductivity for a 6H–SiC polytype nanowire with a single crystalline structure. The optical spectra show allowed transitions in the visible range. The current vers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67d0b0f25cc09c911a6dd98ac1b1ad9a
https://doi.org/10.1166/jctn.2012.2606
https://doi.org/10.1166/jctn.2012.2606
Publikováno v:
physica status solidi (b). 250:356-363
We generalize the DFT/SGGA + U (density functional theory (DFT) at the spin polarized generalized gradient approximation (SGGA) and the Hubbard-U approximation) functional with a view to bring the calculated electronic band structures in agreement wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2d49519eaeeb352c64477e41cc356de1
https://doi.org/10.1002/pssb.201248215
https://doi.org/10.1002/pssb.201248215
Publikováno v:
Journal of Physics: Condensed Matter. 17:L35-L38
The recent experimental discovery of ferromagnetism in organic C60-based polymers has re-ignited interest in the topic of magnetism in organic and non-traditional inorganic materials. While the nature of the s–p magnetism of C60-based polymers has
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97989622283975024dc4e2f677a3921b
https://doi.org/10.1088/0953-8984/17/2/l05
https://doi.org/10.1088/0953-8984/17/2/l05
Autor:
Jacek B. Jasinski, Igor Levchenko, Kostya Ostrikov, Mahendra K. Sunkara, R. Michael Sheetz, Madhu Menon, Zhiqiang Chen, Uroš Cvelbar
Publikováno v:
Chemical communications (Cambridge, England). 48(90)
Sub-oxide-to-metallic highly-crystalline nanowires with uniformly distributed nanopores in the 3 nm range have been synthesized by a unique combination of the plasma oxidation, re-deposition and electron-beam reduction. Electron beam exposure-control
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e900f84461f10ce16afa8f5d9dcfa71
https://pubmed.ncbi.nlm.nih.gov/23019569
https://pubmed.ncbi.nlm.nih.gov/23019569
Autor:
Mahendra K. Sunkara, Sergey Lisenkov, Madhu Menon, Ernst Richter, R. Michael Sheetz, Chandrashekhar Pendyala, Antonis N. Andriotis
Publikováno v:
Physical Review B. 84
Applicability of the Ga(Sb${}_{x}$)N${}_{1\ensuremath{-}x}$ alloys for practical realization of photoelectrochemical water splitting is investigated using first-principles density functional theory incorporating the local density approximation and ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c64d424931689e97a6d95e4091dae0e
https://doi.org/10.1103/physrevb.84.075304
https://doi.org/10.1103/physrevb.84.075304
Publikováno v:
Physical Review B. 83
The present work investigates the effect of the anionic codoping on the magnetic properties of the dilute magnetic semiconducting materials doped with transition-metal (TM) ions, namely, that of Zn(Mn,$X$)O, $X=\text{C}$, N, P, and S. The present fin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45fef4b8bc812f5fbbc50f2edd9e983d
https://doi.org/10.1103/physrevb.83.235203
https://doi.org/10.1103/physrevb.83.235203
Publikováno v:
Physical Review B. 81
One of the basic problems of the density-functional theory/spin polarized local-density approximation $(\text{DFT}/\text{LSDA})+U$ theory is the efficient evaluation of the $U$ term. In the present work, we propose an alternative approach for its cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d14c7727828db58f6931208ee745d52
https://doi.org/10.1103/physrevb.81.245103
https://doi.org/10.1103/physrevb.81.245103
Publikováno v:
Physical Review B. 80
The optical properties of ZnO nanowires containing defects are investigated using first-principles density-functional theory incorporating the $\text{LDA}+U$ formalism. Calculations include defects in the form of substitutional N, Zn, and O vacancies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::48a01fe1f0717a95db60a5e507f02f20
https://doi.org/10.1103/physrevb.80.195314
https://doi.org/10.1103/physrevb.80.195314
Publikováno v:
Physical Review B. 74
The role of various types of defects in establishing the magnetic properties of the ${\mathrm{C}}_{60}$-based polymers and the single-wall carbon nanotubes is investigated. Comparing the role of carbon vacancies, and that of substitutional impurity a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f4660d9d5c95f83f0ef955715d53a97
https://doi.org/10.1103/physrevb.74.153403
https://doi.org/10.1103/physrevb.74.153403
Autor:
Madhu Menon, R. Michael Sheetz, Sigrid D. Peyerimhoff, Antonis N. Andriotis, George E. Froudakis, Max Mühlhäuser, Melanie Schnell
Publikováno v:
Physical Review B. 68
Effects of oxygen adsorption on the structural and transport properties of single wall carbon nanotubes (SWCN's) are investigated in detail using ab initio and generalized tight-binding molecular-dynamics methods. We findthat the oxygen-SWCN interact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::310103769a927ffd58859c743040fa6a
https://doi.org/10.1103/physrevb.68.115435
https://doi.org/10.1103/physrevb.68.115435