Density Functional Calculations of Carrier Induced Ferromagnetism in Co Doped Cd[sub 28]Se[sub 28] Nanocluster

2011 ◽  
Author(s):  
Saurabh Ghosh ◽  
Biplab Sanyal ◽  
G. P. Das ◽  
Alka B. Garg ◽  
R. Mittal ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Co Doped

Magnetoelectric Interactions in Mn- and Co-Doped Incipient Ferroelectrics from Density Functional Calculations

2012 ◽  
Vol 427 (1) ◽  
pp. 70-77
Author(s):  
I. V. Kondakova ◽  
R. O. Kuzian ◽  
V. V. Laguta ◽  
A.-M. Dare ◽  
L. Raymond ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Co Doped

Electronic and optical properties of Co-doped 3C-SiC from density functional calculations

2014 ◽  
Vol 196 ◽  
pp. 28-31 ◽  
Author(s):  
P.L. Zhou ◽  
S.K. Zheng ◽  
Lei Ma ◽  
Jingfang He ◽  
Yan Tian ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic And Optical Properties ◽  
Co Doped

DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

RSC Advances ◽  
2014 ◽  
Vol 4 (43) ◽  
pp. 22411-22418 ◽  
Author(s):  
Lixia Ling ◽  
Jiajia Song ◽  
Senpeng Zhao ◽  
Riguang Zhang ◽  
Baojun Wang
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Metal Doping ◽  
Decomposition Mechanisms ◽  
O Vacancy ◽  
Co Doped

The adsorption and decomposition mechanisms of H2S on different α-Fe2O3(0001) surfaces, including Fe-vacancy, O-vacancy, sulfurized and Cu-, Zn- and Co-doped surfaces, have been studied systematically using periodic density functional calculations.

SUBTLE INTERPLAY BETWEEN HYDROGEN AND MAGNETISM IN Co DOPED ZnO

2012 ◽  
Vol 01 (01) ◽  
pp. 1250001
Author(s):  
Y. B. ZHANG ◽  
M. H. N. ASSADI ◽  
S. LI
Keyword(s):  
Magnetic Properties ◽  
Point Defect ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Strong Tendency ◽  
Doped Zno ◽  
Co Doped

The effects of hydrogen, either interstitial (HI) or substitutional (Ho), on magnetic properties of Co doped ZnO (ZnO:Co) have been systematically investigated using first-principles density functional calculations. The study discovers the correlation between the distribution of Co ions and the hydrogen point defect and magnetism. It is found that Co ions and hydrogen have a strong tendency toward aggregation and hydrogen mainly contributes to the room temperature ferromagnetism observed experimentally in ZnO:Co . Furthermore, in ZnO:Co , the formation of Ho with four-fold hydrogenic bonds is favored over HI by 0.4 eV.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

scholarly journals On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

Catalysts ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 312 ◽  
Author(s):  
Antonella Glisenti ◽  
Andrea Vittadini
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Formation Energy ◽  
Oxygen Vacancies ◽  
Catalytic Performance ◽  
Energy Profiles ◽  
High Concentrations ◽  
3D Impurities

The effects of modifying the composition of LaCoO3 on the catalytic activity are predicted by density functional calculations. Partially replacing La by Sr ions has benefical effects, causing a lowering of the formation energy of O vacancies. In contrast to that, doping at the Co site is less effective, as only 3d impurities heavier than Co are able to stabilize vacancies at high concentrations. The comparison of the energy profiles for CO oxidation of undoped and of Ni-, Cu-m and Zn-doped (La,Sr)CoO3(100) surface shows that Cu is most effective. However, the effects are less spectacular than in the SrTiO3 case, due to the different energetics for the formation of oxygen vacancies in the two hosts.

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