Fluorite-type phase of TiO2 (co)-doped with (Co, Nb and Ru): first-principles calculations

2021 ◽  
Vol 44 (3) ◽  
Author(s):  
K Sina ◽  
R Rami ◽  
L B Drissi ◽  
R Ahl Laamara
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Type Phase ◽  
Fluorite Type ◽  
Co Doped

Structural characterization of Co-doped Pd (n=1–12) clusters: First-principles calculations

2019 ◽  
Vol 715 ◽  
pp. 141-146 ◽  
Author(s):  
P.L. Rodríguez-Kessler ◽  
P. Navarro-Santos ◽  
A.R. Rodríguez-Domínguez
Keyword(s):  
Structural Characterization ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

Calculated magnetic properties of co-doped CdTe(V, P): First-principles calculations

2017 ◽  
Vol 13 ◽  
pp. 87-90 ◽  
Author(s):  
F. Goumrhar ◽  
L. Bahmad ◽  
O. Mounkachi ◽  
A. Benyoussef
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

Electronic Structure and Magnetic Interactions in Ti-Doped and Ti-VO-Co-Doped β-Ga2O3 from First-Principles Calculations

2016 ◽  
Vol 29 (10) ◽  
pp. 2607-2613 ◽  
Author(s):  
Huiyu Yan ◽  
Yanrui Guo ◽  
Qinggong Song ◽  
Yifei Chen ◽  
Yihua Shi
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Co Doped

First principles calculations of optoelectronic and magnetic properties of Co-doped and (Co, Al) co-doped ZnO

2020 ◽  
Vol 127 (6) ◽  
pp. 065707 ◽  
Author(s):  
Muhammad Sheraz Khan ◽  
Li-jie Shi ◽  
Bingsuo Zou
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno ◽  
Co Doped

scholarly journals Lithiophilicity chemistry of heteroatom-doped carbon to guide uniform lithium nucleation in lithium metal anodes

2019 ◽  
Vol 5 (2) ◽  
pp. eaau7728 ◽  
Author(s):  
Xiang Chen ◽  
Xiao-Ru Chen ◽  
Ting-Zheng Hou ◽  
Bo-Quan Li ◽  
Xin-Bing Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Rechargeable Batteries ◽  
First Principles Calculations ◽  
Composite Anode ◽  
Metal Anode ◽  
Practical Applications ◽  
Nucleation Overpotential ◽  
Lithium Metal Anodes ◽  
Li Metal Anode ◽  
Co Doped

The uncontrollable growth of lithium (Li) dendrites seriously impedes practical applications of Li metal batteries. Various lithiophilic conductive frameworks, especially carbon hosts, are used to guide uniform Li nucleation and thus deliver a dendrite-free composite anode. However, the lithiophilic nature of these carbon hosts is poorly understood. Herein, the lithiophilicity chemistry of heteroatom-doped carbon is investigated through both first principles calculations and experimental verifications to guide uniform Li nucleation. The electronegativity, local dipole, and charge transfer are proposed to reveal the lithiophilicity of doping sites. Li bond chemistry further deepens the understanding of lithiophilicity. The O-doped and O/B–co-doped carbons exhibit the best lithiophilicity among single-doped and co-doped carbons, respectively. The excellent lithiophilicity achieved by O-doping carbon is further validated by Li nucleation overpotential measurement. This work uncovers the lithiophilicity chemistry of heteroatom-doped carbons and affords a mechanistic guidance to Li metal anode frameworks for safe rechargeable batteries.

First-Principles Study on Co-Doped ZnO with Oxygen Vacancy

2010 ◽  
Vol 154-155 ◽  
pp. 124-129
Author(s):  
Zhen Zhen Weng ◽  
Zhi Gao Huang ◽  
Wen Xiong Lin
Keyword(s):  
Oxygen Vacancy ◽  
First Principles ◽  
Density Functional ◽  
Exchange Interactions ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Ferromagnetic Exchange ◽  
Ferromagnetic Ground State ◽  
Doped Zno ◽  
Co Doped

The interatomic exchange interactions and the electronic structure of Co-doped ZnO with and without oxygen vacancy have been investigated by the first-principles calculations based on density functional theory. It is found that the oxygen vacancy can strengthen the ferromagnetic exchange interaction between Co atoms and might be available for carrier mediation. The oxygen vacancy near to the Co atoms is more favorable for the ferromagnetic ground state.

First-Principles Calculations for Co-Doped LiMn[sub 1.5]Ni[sub 0.5]O[sub 4] and LiMn[sub 2]O[sub 4] Battery Electrodes

2006 ◽  
Vol 9 (6) ◽  
pp. A289 ◽  
Author(s):  
R. Benedek ◽  
C. S. Johnson ◽  
M. M. Thackeray
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Co Doped

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

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