Calculations of x-ray emission spectra for sulfur dioxide by the DV-Xα method

Song, Bin; Nakamatsu, Hirohide; Shigemi, Akio; Mukoyama, Takeshi; Taniguchi, Kazuo

doi:10.1002/(sici)1097-4539(199903/04)28:2<94::aid-xrs315>3.0.co;2-a

Cited by 2 publications

(3 citation statements)

References 22 publications

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“…where ϕ h is the wave function of the inner shell hole, r is the position vector and ϕ j is the wave function of the j th MO. In the present work, the emission intensity was estimated with a software called SXS [43] with improved precision of integration [44]. The wave functions in the ground state were used.…”

Section: Methodsmentioning

confidence: 99%

“…It is clearly observed that the metal components are considerably mixed into the non-metal bands of the TiC and TiN compounds. The Ti 3d states contributing to the valence 2p bands in TiC and TiN are twice as large as those in TiO 2 [47] which is an insulator with an ionic property. In addition, the Ti 4s and 4p states in the valence 2p bands are also much larger due to the metallic property.…”

Section: Valence Band Structurementioning

confidence: 98%

“…This strong interaction may produce the extreme hardness of TiN and TiC. 0.64 −0.12 −0.16 0.00 5.62 a Computational features are described in [47].…”

Section: Valence Band Structurementioning

confidence: 99%

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Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters

Song

Nakamatsu

Sekine

et al. 1998

J. Phys.: Condens. Matter

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Valence band structures of TiN and TiC have been calculated by the cluster method. A chemically complete cluster (X = N or C) is used to improve termination of the cluster and electroneutrality of the Ti-N and Ti-C stoichiometric pairs. Density of states for the valence band, theoretical Ti , Ti K and X K x-ray emission spectra for TiN and TiC are presented and are in good agreement with the experimental ones. Interaction between the metal and non-metal atoms is discussed. Experimental Ti x-ray emission spectra for TiN and TiC have also been obtained in the present work, using monochromatized synchrotron radiation.

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Section: Methodsmentioning

confidence: 99%

Section: Valence Band Structurementioning

confidence: 98%