Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

Transition-potential and time-dependent density functional theory XAS calculations are presented for water and ice, showing excellent agreement between TDDFT results and experimental spectra.

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Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

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The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

Journal of Structural Chemistry ◽

10.1134/s0022476615030154 ◽

2015 ◽

Vol 56 (3) ◽

pp. 492-496 ◽

Cited By ~ 3

Author(s):

A. A. Lavrentyev ◽

B. V. Gabrelian ◽

P. N. Shkumat ◽

I. Ya. Nikiforov ◽

O. V. Parasyuk ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Spectroscopy Studies

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First principles calculations, neutron, and x-ray diffraction investigation of Y3Ni13B2, Y3Co13B2, and Y3Ni10Co3B2

Journal of Applied Physics ◽

10.1063/1.4862163 ◽

2014 ◽

Vol 115 (2) ◽

pp. 023907

Author(s):

N. Plugaru ◽

M. Valeanu ◽

R. Plugaru ◽

J. Campo

Keyword(s):

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray

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Electronic structure of β-Ta films from X-ray photoelectron spectroscopy and first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2018.11.096 ◽

2019 ◽

Vol 470 ◽

pp. 607-612 ◽

Cited By ~ 4

Author(s):

Martin Magnuson ◽

Grzegorz Greczynski ◽

Fredrik Eriksson ◽

Lars Hultman ◽

Hans Högberg

Keyword(s):

Electronic Structure ◽

First Principles ◽

Photoelectron Spectroscopy ◽

First Principles Calculations ◽

X Ray

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Elucidation of Rh-Induced In-Gap States of Rh:SrTiO3 Visible-Light-Driven Photocatalyst by Soft X-ray Spectroscopy and First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp3082529 ◽

2012 ◽

Vol 116 (46) ◽

pp. 24445-24448 ◽

Cited By ~ 58

Author(s):

Seiji Kawasaki ◽

Kazuto Akagi ◽

Kan Nakatsuji ◽

Susumu Yamamoto ◽

Iwao Matsuda ◽

...

Keyword(s):

Visible Light ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Visible Light Driven ◽

Gap States

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Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽

10.3390/met9101037 ◽

2019 ◽

Vol 9 (10) ◽

pp. 1037 ◽

Cited By ~ 4

Author(s):

Sai Wang ◽

Changzeng Fan

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Single Crystal ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Structural Relationships ◽

Al2cu Phase ◽

High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

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