First-principles and Monte Carlo investigation of magnetic properties of two-dimensional transition metal alloyed boron-carbide CrFeBC sheet

2022 ◽  
Vol 202 ◽  
pp. 110964
Author(s):  
Yusuf Zuntu Abdullahi ◽  
Zeynep Demir Vatansever ◽  
Ethem Aktürk ◽  
Ümit Akıncı ◽  
Olcay Üzengi Aktürk
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Boron Carbide ◽  
First Principles ◽  
Two Dimensional ◽  
Monte Carlo Investigation

Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

2014 ◽  
Vol 16 (26) ◽  
pp. 13383-13389 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Baibiao Huang
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electronic And Magnetic Properties ◽  
Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

scholarly journals MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field

Nanoscale ◽  
2014 ◽  
Vol 6 (5) ◽  
pp. 2879-2886 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lei Li ◽  
Jun Dai ◽  
Lu Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Tensile Strain ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Bandgap Engineering ◽  
Electrical Field ◽  
Electronic And Magnetic Properties ◽  
External Electrical Field

We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se).

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...

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Room-temperature Ferromagnetism in Two-dimensional Transition Metal Borides: A First-principles Investigation

2021 ◽  
Author(s):  
Fang Wu ◽  
Min Dou ◽  
Huan Li ◽  
Yunfei Liu ◽  
Qingnian Yao ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Ferromagnetic Materials ◽  
Information Storage ◽  
Two Dimensional ◽  
Storage Media ◽  
Metal Borides ◽  
Generation Information

It is important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. However, discovered 2D ferromagnetic materials are still rare. Here, we explored that 2D transition metal...

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