Prediction of magnetic anisotropy of 5d transition metal-doped g-C3N4

2014 ◽  
Vol 2 (41) ◽  
pp. 8817-8821 ◽  
Author(s):  
Yun Zhang ◽  
Zhe Wang ◽  
Juexian Cao
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Magnetic Anisotropy ◽  
Density Functional ◽  
Carbon Nitride ◽  
Functional Theory ◽  
Metal Doped

Based on density functional theory, we investigated the magnetic properties of 5d transition metal (TM) atoms at the porous sites of graphene-like carbon nitride (g-C3N4).

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).

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

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