Spin-flop transition inGd5Ge4observed by x-ray resonant magnetic scattering and first-principles calculations of magnetic anisotropy

2008 ◽  
Vol 77 (6) ◽  
Author(s):  
L. Tan ◽  
A. Kreyssig ◽  
S. Nandi ◽  
S. Jia ◽  
Y. B. Lee ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
First Principles ◽  
Magnetic Scattering ◽  
First Principles Calculations ◽  
X Ray ◽  
Spin Flop Transition

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

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

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

2015 ◽  
Vol 56 (3) ◽  
pp. 492-496 ◽  
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

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

2019 ◽  
Vol 470 ◽  
pp. 607-612 ◽  
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

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

2012 ◽  
Vol 116 (46) ◽  
pp. 24445-24448 ◽  
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

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

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
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.

scholarly journals New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
Author(s):  
Marcus Fehse ◽  
Mouna Ben Yahia ◽  
Laure Monconduit ◽  
Frédéric Lemoigno ◽  
Marie-Liesse Doublet ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Absorption
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