The electronic structures and properties of transition metal-doped silicon nanoclusters: A density functional investigation

2008 ◽  
Vol 353 (1-3) ◽  
pp. 170-176 ◽  
Author(s):  
Debashis Bandyopadhyay ◽  
Manish Kumar
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Silicon Nanoclusters ◽  
Structures And Properties ◽  
Doped Silicon ◽  
Functional Investigation ◽  
Metal Doped

Electronic Structure and Magnetic Properties of Transition Metal Doped Silicon Carbide in Different Polytypes

2006 ◽  
Vol 527-529 ◽  
pp. 641-646 ◽  
Author(s):  
M.S. Miao ◽  
Walter R.L. Lambrecht
Keyword(s):  
Silicon Carbide ◽  
Transition Metal ◽  
Exchange Interaction ◽  
Density Functional ◽  
Magnetic Interactions ◽  
Orbital Method ◽  
Full Potential ◽  
Local Exchange ◽  
Doped Silicon ◽  
Metal Doped

We report density functional calculations using the full-potential linearized muffin-tin orbital method on early first row transition metal doped Silicon Carbide in both cubic (3C) and hexagonal (4H) polytypes. The energy levels in the gap for Ti, V and Cr are in good agreement with the available photoluminescence experiments. Our calculation shows that the Ti impurity is active for 4H but not for 3C, while V and Cr impurities are active for both polytypes. The magnetic interactions are very different for Cr and Mn. Cr shows a very local exchange interaction that decays rapidly, which is similar for different polytypes and different sites. The exchange interaction for Mn is quite long range and is very sensitive to the location of the Mn pairs.

4d transition-metal doped hematite for enhancing photoelectrochemical activity: theoretical prediction and experimental confirmation

RSC Advances ◽  
2015 ◽  
Vol 5 (25) ◽  
pp. 19353-19361 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Jiajia Cai ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Confirmation ◽  
Photoelectrochemical Activity ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Metal Doped

To explore the photoelectrochemical efficiency of hematite as a photoanode, we comprehensively investigate the electronic structures of hematite doped with 4d transition-metal X (X = Y, Zr, Mo, Tc, Rh, and Ru) based on the density-functional theory (DFT).

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Structures and properties of transition-metal-doped TiO2 nanorods

2016 ◽  
Vol 170 ◽  
pp. 142-146 ◽  
Author(s):  
Li-Ting Tseng ◽  
Xi Luo ◽  
Nina Bao ◽  
Jun Ding ◽  
Sean Li ◽  
...  
Keyword(s):  
Transition Metal ◽  
Tio2 Nanorods ◽  
Doped Tio2 ◽  
Structures And Properties ◽  
Metal Doped
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