Transition Metal-Free Half-Metallicity in Two-Dimensional Gallium Nitride with a Quasi-Flat Band

2021 ◽  
pp. 12150-12156
Author(s):  
Seungjun Lee ◽  
Hussain Alsalman ◽  
Wei Jiang ◽  
Tony Low ◽  
Young-Kyun Kwon
Keyword(s):  
Gallium Nitride ◽  
Transition Metal ◽  
Flat Band ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Metal Free

Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

2021 ◽  
Author(s):  
Yanxia Wang ◽  
Xue Jiang ◽  
Yi Wang ◽  
Jijun Zhao
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Valence Electron ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Next Generation ◽  
Half Metallicity ◽  
Counting Rule ◽  
Spintronic Devices ◽  
Electron Counting

Exploring two-dimensional (2D) ferromagnetic materials with intrinsic Dirac half-metallicity is crucial for the development of next-generation spintronic devices. Based on first-principles calculations, here we propose a simple valence electron-counting rule...

Orbital Design of Two-Dimensional Transition-Metal Peroxide Kagome Crystals with Anionogenic Dirac Half-Metallicity

2021 ◽  
pp. 3528-3534
Author(s):  
Daoxiong Wu ◽  
Haifeng Lv ◽  
Zhiwen Zhuo ◽  
Xingxing Li ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Transition Metal ◽  
Two Dimensional ◽  
Half Metallicity

Computational search for two-dimensional intrinsic half-metals in transition-metal dinitrides

2017 ◽  
Vol 5 (3) ◽  
pp. 727-732 ◽  
Author(s):  
Junyan Liu ◽  
Zhifeng Liu ◽  
Tielei Song ◽  
Xin Cui
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Two Dimensional ◽  
Half Metallicity ◽  
2D Material ◽  
Half Metals ◽  
Computational Search

A promising 2D material (1T-TaN2 monolayer) with intrinsic half-metallicity and ferromagnetism has been characterized by a first-principles computational search.

Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

2019 ◽  
Vol 21 (46) ◽  
pp. 25535-25547 ◽  
Author(s):  
Huilong Dong ◽  
Yujin Ji ◽  
Lifeng Ding ◽  
Youyong Li
Keyword(s):  
Transition Metal ◽  
Computational Design ◽  
Two Dimensional ◽  
Metal Free ◽  
Electro Catalysis

Two novel strategies for computational design and discovery of two-dimensional transition-metal free electro-catalysts are reviewed.

scholarly journals Ising ferromagnetism and robust half-metallicity in two-dimensional honeycomb-kagome Cr2O3 layer

2020 ◽  
Vol 4 (1) ◽  
Author(s):  
Arqum Hashmi ◽  
Kenta Nakanishi ◽  
Muhammad Umar Farooq ◽  
Tomoya Ono
Keyword(s):  
Transition Metal ◽  
Green’S Function ◽  
Green's Function ◽  
Spin Exchange ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Nonequilibrium Green's Function ◽  
Nonequilibrium Green’S Function

Abstract In contrast to the current research on two-dimensional (2D) materials, which is mainly focused on graphene and transition metal dichalcogenide-like structures, studies on 2D transition metal oxides are rare. By using ab initio calculations along with Monte Carlo simulations and nonequilibrium Green’s function method, we demonstrate that the transition metal oxide monolayer (ML) of Cr2O3 is an ideal candidate for next-generation spintronics applications. 2D Cr2O3 has honeycomb-kagome lattice, where the Dirac and strongly correlated fermions coexist around the Fermi level. Furthermore, the spin exchange coupling constant shows strong ferromagnetic (FM) interaction between Cr atoms. Cr2O3 ML has a robust half-metallic behavior with a large spin gap of ~3.9 eV and adequate Curie temperature. Interestingly, an intrinsic Ising FM characteristic is observed with a giant perpendicular magnetocrystalline anisotropy energy of ~0.9 meV. Most remarkably, nonequilibrium Green’s function calculations reveal that the Cr2O3 ML exhibits an excellent spin filtering effect.

Transition-metal-free catalytic hydroboration reduction of amides to amines

2020 ◽  
Vol 7 (21) ◽  
pp. 3515-3520
Author(s):  
Wubing Yao ◽  
Jiali Wang ◽  
Aiguo Zhong ◽  
Shiliang Wang ◽  
Yinlin Shao
Keyword(s):  
Transition Metal ◽  
Selective Catalytic Reduction ◽  
Catalytic Reduction ◽  
Value Added ◽  
Metal Free

The selective catalytic reduction of amides to value-added amine products is a desirable but challenging transformation.

Deaminative carbonylative thioesterification of activated alkylamines with thiophenols under transition-metal-free conditions

2021 ◽  
Author(s):  
Fengqian Zhao ◽  
Xiao-Feng Wu
Keyword(s):  
Free Radical ◽  
Transition Metal ◽  
Metal Free

A transition-metal-free radical carbonylation of activated alkylamines with thiophenols has been successfully developed. Various thioesters were selectively produced with moderate to good yields.

Regioselective C3-H Trifluoromethylation of 2H-Indazole Under Transition-Metal-Free Photoredox Catalysis

2019 ◽  
Author(s):  
Arumugavel Murugan ◽  
Venkata Nagarjuna Babu ◽  
Nagaraj Sabarinathan ◽  
Sharada Duddu. S
Keyword(s):  
Transition Metal ◽  
Visible Light ◽  
Practical Approach ◽  
Hypervalent Iodine ◽  
Radical Mechanism ◽  
Photoredox Catalysis ◽  
Metal Free

Here we report a visible-light-promoted metal-free regioselective C3-H trifluoromehtylation reaction that proceeds via radical mechanism and which supported by control experiments. The combination of photoredox catalysis and hypervalent iodine reagent provides a practical approach for the present trifluoromethylation reaction and synthesis of a library of trifluoromethylated indazoles.

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