Ab initio examination of the electronic excitation spectrum of ethynyl radical

ABSTRACTWe discuss and test a combined method to efficiently perform ground- and excited-state calculations for relaxed structures using both a quantum first-principles approach and a classical molecular-dynamics scheme. We apply this method to calculate the ground state, the optical properties, and the electronic excitations of Ge nanoparticles embedded in a cubic SiC matrix. Classical molecular dynamics is used to relax the large-supercell system. First-principles quantum techniques are then used to calculate the electronic structure and, in turn, the electronic excitation and optical properties. The proposed procedure is tested with data resulting from a full first-principles scheme. The agreement is quantitatively discussed between the results after the two computational paths with respect to the structure, the optical properties, and the electronic excitations. The combined method is shown to be applicable to embedded nanocrystals in large simulation cells for which the first-principle treatment of the ionic relaxation is presently out of reach, whereas the electronic, optical and excitation properties can already be obtained ab initio. The errors incurred from the relaxed structure are found to be non-negligible but controllable.

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Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+

The Journal of Chemical Physics ◽

10.1063/1.4723808 ◽

2012 ◽

Vol 136 (21) ◽

pp. 214305 ◽

Cited By ~ 28

Author(s):

Sergey I. Bokarev ◽

Olga S. Bokareva ◽

Oliver Kühn

Keyword(s):

Excitation Spectrum ◽

Electronic Excitation

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Publisher's Note: Electronic excitation spectrum of metallic carbon nanotubes [Phys. Rev. B71, 153402 (2005)]

Physical Review B ◽

10.1103/physrevb.71.159901 ◽

2005 ◽

Vol 71 (15) ◽

Cited By ~ 1

Author(s):

S. Sapmaz ◽

P. Jarillo-Herrero ◽

J. Kong ◽

C. Dekker ◽

L. P. Kouwenhoven ◽

...

Keyword(s):

Carbon Nanotubes ◽

Excitation Spectrum ◽

Electronic Excitation

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Nodal gap behavior of Bi2Sr2−xLnxCuO6+δ (Ln = La, Eu) investigated by specific heat measurements

International Journal of Modern Physics B ◽

10.1142/s021797921542014x ◽

2015 ◽

Vol 29 (25n26) ◽

pp. 1542014 ◽

Cited By ~ 1

Author(s):

M. Shimizu ◽

Y. Moriya ◽

S. Baar ◽

N. Momono ◽

Y. Amakai ◽

...

Keyword(s):

Low Temperature ◽

Magnetic Fields ◽

Fermi Surface ◽

Specific Heat ◽

Excitation Spectrum ◽

Cuprate Superconductors ◽

Electronic Excitation ◽

Linear Term ◽

Electronic Specific Heat ◽

Low Temperature Specific Heat

We performed low-temperature specific heat measurements on slightly underdoped samples of monolayer cuprate superconductors [Formula: see text] (Ln = La, Eu, Ln-Bi2201) under magnetic fields [Formula: see text]. In La-Bi2201, the coefficient [Formula: see text] of [Formula: see text]-linear term in the electronic specific heat [Formula: see text] at [Formula: see text] shows [Formula: see text] dependence, as expected in [Formula: see text] -wave superconductors. In Eu-Bi2201, [Formula: see text] shows almost the same [Formula: see text] dependence as that of La-Bi2201 below [Formula: see text] T, while [Formula: see text] is suppressed above [Formula: see text] T and deviates downward from the [Formula: see text] curve of La-Bi2201. This result suggests the the gap and the electronic excitation spectrum near nodes are modified in Eu-Bi2201 except the region of the Fermi surface in the immediate vicinity of nodes.

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