Ferromagnetic Dirac Half-Metallicity in Transition Metal Embedded Honeycomb Borophene

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01708j ◽

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...

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Structural Transformations in Two-Dimensional Transition-Metal Dichalcogenide MoS2 under an Electron Beam: Insights from First-Principles Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.7b01177 ◽

2017 ◽

Vol 8 (13) ◽

pp. 3061-3067 ◽

Cited By ~ 48

Author(s):

Silvan Kretschmer ◽

Hannu-Pekka Komsa ◽

Peter Bøggild ◽

Arkady V. Krasheninnikov

Keyword(s):

Electron Beam ◽

Transition Metal ◽

First Principles ◽

Structural Transformations ◽

Transition Metal Dichalcogenide ◽

Two Dimensional ◽

First Principles Calculations

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Basal plane activation in monolayer MoTe2 for the hydrogen evolution reaction via phase boundaries

Journal of Materials Chemistry A ◽

10.1039/d0ta06165d ◽

2020 ◽

Vol 8 (37) ◽

pp. 19522-19532

Author(s):

Yiqing Chen ◽

Pengfei Ou ◽

Xiaohan Bie ◽

Jun Song

Keyword(s):

Transition Metal ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Basal Plane ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Phase Boundaries ◽

Metal Dichalcogenides

The 2H/1T′ phase boundary activated hydrogen evolution reaction on two-dimensional transition metal dichalcogenides is well studied by comprehensive first-principles calculations.

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Study of the structural and electronic properties of three- and two-dimensional transition-metal dioxides using first-principles calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2020.e00498 ◽

2020 ◽

Vol 25 ◽

pp. e00498

Author(s):

Ángel Humanez Tobar ◽

Jean F. Murillo G ◽

César Ortega López ◽

Jairo Arbey Rodríguez Martínez ◽

Miguel J. Espitia R

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Two Dimensional ◽

First Principles Calculations ◽

Structural And Electronic Properties ◽

Metal Dioxides

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

Journal of Materials Chemistry C ◽

10.1039/c6tc04490e ◽

2017 ◽

Vol 5 (3) ◽

pp. 727-732 ◽

Cited By ~ 19

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.

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Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2019.01.060 ◽

2019 ◽

Vol 383 (13) ◽

pp. 1487-1492 ◽

Cited By ~ 21

Author(s):

Kai Ren ◽

Minglei Sun ◽

Yi Luo ◽

Sake Wang ◽

Yujing Xu ◽

...

Keyword(s):

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Metal Dichalcogenides

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First-Principles Calculations of Magnetic Moment Modulation of 3d Transition Metal Atoms Encapsulated in C60/C70 Cages on Si(100) Surfaces: Implications for Spintronic Devices

ACS Applied Nano Materials ◽

10.1021/acsanm.1c02827 ◽

2021 ◽

Author(s):

Xiji Shao ◽

Lin Li ◽

Sizhao Huang ◽

Zhenjun Song ◽

Kedong Wang

Keyword(s):

Transition Metal ◽

Magnetic Moment ◽

First Principles ◽

First Principles Calculations ◽

Spintronic Devices ◽

Metal Atoms ◽

Transition Metal Atoms

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Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations

Physical Review B ◽

10.1103/physrevb.94.085415 ◽

2016 ◽

Vol 94 (8) ◽

Cited By ~ 73

Author(s):

Thibault Sohier ◽

Matteo Calandra ◽

Francesco Mauri

Keyword(s):

Transition Metal ◽

First Principles ◽

Theoretical Modeling ◽

Transition Metal Dichalcogenide ◽

Two Dimensional ◽

First Principles Calculations

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Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding

Physical Chemistry Chemical Physics ◽

10.1039/c6cp03210a ◽

2016 ◽

Vol 18 (32) ◽

pp. 22678-22686 ◽

Cited By ~ 29

Author(s):

Juan Du ◽

Congxin Xia ◽

Wenqi Xiong ◽

Xu Zhao ◽

Tianxing Wang ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Electronic Structures ◽

Two Dimensional ◽

First Principles Calculations

Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2N monolayers.

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Structural prediction and multilayer Li+ storage in two-dimensional VC2 carbide studied by first-principles calculations

Journal of Materials Chemistry A ◽

10.1039/c9ta01476d ◽

2019 ◽

Vol 7 (15) ◽

pp. 8873-8881 ◽

Cited By ~ 12

Author(s):

Jing Xu ◽

Dashuai Wang ◽

Ruqian Lian ◽

Xinying Gao ◽

Yanhui Liu ◽

...

Keyword(s):

Transition Metal ◽

Electrochemical Properties ◽

First Principles ◽

Transition Metal Carbide ◽

Two Dimensional ◽

Metal Carbide ◽

First Principles Calculations ◽

Structural Prediction ◽

Li Storage

VC2, a new two-dimensional transition metal carbide containing C2 dimers, shows promising electrochemical properties in LIBs.

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Improved thermoelectric properties of WS2-WSe2 phononic crystals: insights from first-principles calculations

Nanoscale ◽

10.1039/d0nr09169c ◽

2021 ◽

Author(s):

Dan Han ◽

Xiaoheng Yang ◽

Mu Du ◽

Gongming Xin ◽

Jingchao Zhang ◽

...

Keyword(s):

Transition Metal ◽

Physical Properties ◽

Thermoelectric Properties ◽

First Principles ◽

Phononic Crystals ◽

Transition Metal Dichalcogenide ◽

Two Dimensional ◽

First Principles Calculations

Recently, two-dimensional transition metal dichalcogenide (TMDC) monolayers have stirred much attention owing to their excellent physical properties. In the present study, we systematically investigate the thermoelectric properties of different WS2-WSe2...

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