Influence of nitrogen-doping concentration on the electronic structure of CuAlO2 by first-principles studies

2017 ◽  
Vol 381 (5) ◽  
pp. 520-523 ◽  
Author(s):  
Wei-wei Liu ◽  
Hong-xia Chen ◽  
Cheng-lin Liu ◽  
Rong Wang
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Nitrogen Doping ◽  
Doping Concentration

Influence of doping concentration on the elastic properties and electronic structure of the reduced Ce1−xMx O1.785 (M = Ti, Zr) from first principles

2021 ◽  
pp. 2150123
Author(s):  
Huiling Jia ◽  
Ru Jia ◽  
Jinxiu Wu ◽  
Xin Tan ◽  
Shiyang Sun
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Formation Energy ◽  
Elastic Moduli ◽  
Doping Concentration ◽  
Spin Splitting ◽  
Ductile Material ◽  
Degree Of Anisotropy ◽  
O Vacancy ◽  
Ti Doping

The effects of Ti and Zr doping concentrations on the mechanical properties and electronic structure of the reduced Ce[Formula: see text]M[Formula: see text]O[Formula: see text] were studied. The calculated results show that elastic moduli of Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] decreased, while those of Ce[Formula: see text]Zr[Formula: see text]O[Formula: see text] increased. Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] that undergoes structural transformation at 37.5 at.% Ti. Ce[Formula: see text]M[Formula: see text]O[Formula: see text] is ductile material. The degree of anisotropy of Ce[Formula: see text]Ti[Formula: see text]O[Formula: see text] decreased sharply at 25 at.% Ti, while that of Ce[Formula: see text]Zr[Formula: see text]O[Formula: see text] almost unchanged with the increase of Zr concentration. Ti and Zr doping has little effect on the electronic structure of the unreduced Ce[Formula: see text]M[Formula: see text]O2. Ti and Zr doping reduced the formation energy of O vacancy, and Ti doping was more conducive to the formation of O vacancy. The density of states of the reduced Ce[Formula: see text]M[Formula: see text]O[Formula: see text] exhibited spin splitting and was magnetic. Zr atom transferred 0.24–0.27 e more than Ti atom to the nearest O atoms, and Zr–O bond has stronger covalency and higher bond energy.

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

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study

2021 ◽  
Vol 23 (6) ◽  
pp. 4030-4038
Author(s):  
Xinghui Liu ◽  
Shiru Lin ◽  
Jian Gao ◽  
Hu Shi ◽  
Seong-Gon Kim ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
Nitrogen Doping ◽  
High Capacity ◽  
Lithium Ion ◽  
Carbon And Nitrogen ◽  
Nitrogen Doped ◽  
Battery Anode

Simple carbon (nitrogen) doped Mo2P as promoting lithium-ion battery anode materials with extremely low energy barrier and high capacity.

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.

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