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Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals. / Ponomarev, L. S.; Tupitsyn, I. I.; Shulakov, A. S.

In: Physics of the Solid State, Vol. 51, No. 2, 01.02.2009, p. 255-263.

Research output: Contribution to journal › Article › peer-review

Harvard

Ponomarev, LS, Tupitsyn, II & Shulakov, AS 2009, 'Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals', Physics of the Solid State, vol. 51, no. 2, pp. 255-263. https://doi.org/10.1134/S1063783409020085

APA

Ponomarev, L. S., Tupitsyn, I. I., & Shulakov, A. S. (2009). Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals. Physics of the Solid State, 51(2), 255-263. https://doi.org/10.1134/S1063783409020085

Vancouver

Ponomarev LS, Tupitsyn II, Shulakov AS. Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals. Physics of the Solid State. 2009 Feb 1;51(2):255-263. https://doi.org/10.1134/S1063783409020085

Author

Ponomarev, L. S. ; Tupitsyn, I. I. ; Shulakov, A. S. / Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals. In: Physics of the Solid State. 2009 ; Vol. 51, No. 2. pp. 255-263.

BibTeX

@article{ecfed6aecccc46dcab0c7d88c13d4bb0,
title = "Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals",
abstract = "The intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals are calculated. The wave functions of the initial and final states are obtained in the framework of the density-functional theory with the use of the norm-conserving and ultrasoft pseudopotentials. The all-electron crystal orbitals are reconstructed from the one-electron pseudowave functions. The probabilities of X-ray emission transitions are calculated by reconstructing the all-electron orbitals in two different gauges, namely, the length and velocity gauges. The calculated intensities are compared with the experimental spectra and the partial densities of states.",
author = "Ponomarev, {L. S.} and Tupitsyn, {I. I.} and Shulakov, {A. S.}",
year = "2009",
month = feb,
day = "1",
doi = "10.1134/S1063783409020085",
language = "English",
volume = "51",
pages = "255--263",
journal = "Physics of the Solid State",
issn = "1063-7834",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "2",

}

RIS

TY - JOUR

T1 - Reconstruction of all-electron orbitals from one-electron pseudowave functions and calculations of the intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals

AU - Ponomarev, L. S.

AU - Tupitsyn, I. I.

AU - Shulakov, A. S.

PY - 2009/2/1

Y1 - 2009/2/1

N2 - The intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals are calculated. The wave functions of the initial and final states are obtained in the framework of the density-functional theory with the use of the norm-conserving and ultrasoft pseudopotentials. The all-electron crystal orbitals are reconstructed from the one-electron pseudowave functions. The probabilities of X-ray emission transitions are calculated by reconstructing the all-electron orbitals in two different gauges, namely, the length and velocity gauges. The calculated intensities are compared with the experimental spectra and the partial densities of states.

AB - The intensities of Si X-ray emission spectra of Si, β-SiC, stishovite, and β-cristobalite crystals are calculated. The wave functions of the initial and final states are obtained in the framework of the density-functional theory with the use of the norm-conserving and ultrasoft pseudopotentials. The all-electron crystal orbitals are reconstructed from the one-electron pseudowave functions. The probabilities of X-ray emission transitions are calculated by reconstructing the all-electron orbitals in two different gauges, namely, the length and velocity gauges. The calculated intensities are compared with the experimental spectra and the partial densities of states.

UR - http://www.scopus.com/inward/record.url?scp=61349085371&partnerID=8YFLogxK

U2 - 10.1134/S1063783409020085

DO - 10.1134/S1063783409020085

M3 - Article

AN - SCOPUS:61349085371

VL - 51

SP - 255

EP - 263

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 2

ER -

ID: 35816675