Local electronic structure analysis on Ce3+-containing materials by TEM-EELS and first principles calculations

2008 ◽  
pp. 577-578
Author(s):  
K. Tatsumi ◽  
I. Nishida ◽  
S. Muto
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
First Principles ◽  
First Principles Calculations ◽  
Local Electronic Structure

Site-by-Site Electronic Structure Analysis of Al-Containing Complex Compounds Using Channeling EELS and First Principles Calculations

2007 ◽  
Vol 561-565 ◽  
pp. 2091-2094
Author(s):  
Kazuyoshi Tatsumi ◽  
Yu Yamamoto ◽  
Shunsuke Muto
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Complex Compounds ◽  
Oxide Ceramics ◽  
First Principles Calculations ◽  
Spectral Difference ◽  
Curve Resolution ◽  
Structure Calculations

Al K ELNES of oxide ceramics, which show reverse spinel and garnet structures containing two types of Al sites, are investigated site-selectively using TEM-EELS under electron channeling conditions. We applied a self-modeling curve resolution (SMCR) technique to separate a set of experimental spectra into individual spectra of individual atomic sites. The refined spectra after SMCR were in consistent with the theoretical spectra obtained by the first principles electronic structure calculations. The spectral difference of the six-coordinated aluminum between the two materials was discussed in terms of the cationic coordination.

Site-specific electronic structure analysis by channeling EELS and first-principles calculations

2006 ◽  
Vol 106 (11-12) ◽  
pp. 1019-1023 ◽  
Author(s):  
Kazuyoshi Tatsumi ◽  
Shunsuke Muto ◽  
Yu Yamamoto ◽  
Hirokazu Ikeno ◽  
Satoru Yoshioka ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
First Principles ◽  
First Principles Calculations ◽  
Site Specific

The thermodynamics and electronic structure analysis of P-doped spinel Co3O4

2021 ◽  
Vol 23 (5) ◽  
pp. 3588-3594
Author(s):  
Lixin Xiong ◽  
Dixing Ni ◽  
Wan Xiong ◽  
Hewen Wang ◽  
Chuying Ouyang
Keyword(s):  
Electronic Structure ◽  
Structure Analysis ◽  
First Principles ◽  
First Principles Calculations

First principles calculations reveal the true substitution of the P atom in spinel Co3O4.

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

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped
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