First-Principles Prediction of Polar Half-Metallicity and Out-of-Plane Piezoelectricity in Two-Dimensional Quintuple Layered Cobalt Selenide

2021 ◽  
Author(s):  
Cheng Tang ◽  
Lei Zhang ◽  
Yalong Jiao ◽  
Chunmei Zhang ◽  
Stefano Sanvito ◽  
...  
Keyword(s):  
First Principles ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Quantum Devices ◽  
Half Metals ◽  
Out Of Plane ◽  
Cobalt Selenide

Polar half-metals, possessing both polarity and half-metallicity, may have potential as media in novel spintronic quantum devices, but they have never been reported in the two-dimensional (2D) form. By combining...

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.

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...

Magnetism of elemental two-dimensional metals

2021 ◽  
Vol 9 (13) ◽  
pp. 4554-4561
Author(s):  
Yinti Ren ◽  
Liang Hu ◽  
Yangfan Shao ◽  
Yijian Hu ◽  
Li Huang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Coordination Number ◽  
First Principles ◽  
Energy Band ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Out Of Plane ◽  
D Orbitals

The magnetic properties of 45 2D metals are explored using first-principles calculations. Of the 45 2D metals, 18 are found to be magnetic due to a coordination number decrease and the energy band narrowing of the out-of-plane d orbitals.

scholarly journals The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study

2018 ◽  
Vol 8 (12) ◽  
pp. 2370 ◽  
Author(s):  
Liefeng Feng ◽  
Jiannan Ma ◽  
Yue Yang ◽  
Tingting Lin ◽  
Liying Wang
Keyword(s):  
First Principles ◽  
Mechanical Stability ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
External Interference ◽  
Half Metals ◽  
Wide Range ◽  
Quaternary Heusler Alloys ◽  
Low Sensitivity

By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment.

scholarly journals Half-metals and half-semiconductors in a transition metal doped SnSe2 monolayer: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (70) ◽  
pp. 44499-44504 ◽  
Author(s):  
Xuming Wu ◽  
Jiangchao Han ◽  
Yulin Feng ◽  
Guanpeng Li ◽  
Cong Wang ◽  
...  
Keyword(s):  
Thin Films ◽  
First Principles ◽  
Room Temperature ◽  
Molecular Beam ◽  
Ferromagnetic Behavior ◽  
Two Dimensional ◽  
Half Metals ◽  
Metal Doped ◽  
Mn Doped ◽  
Weak Ferromagnetic

Recently, a new two-dimensional (2D) semiconductor SnSe2 monolayer has been grown by molecular beam epitaxy, and weak ferromagnetic behavior above room temperature in Mn-doped SnSe2 thin films was also observed experimentally.

High Curie temperature and intrinsic ferromagnetic half-metallicity in two-dimensional Cr3X4 (X = S, Se, Te) nanosheets

2019 ◽  
Vol 4 (4) ◽  
pp. 859-866 ◽  
Author(s):  
Xiwen Zhang ◽  
Bing Wang ◽  
Yilv Guo ◽  
Yehui Zhang ◽  
Yunfei Chen ◽  
...  
Keyword(s):  
Curie Temperature ◽  
Exchange Interaction ◽  
Double Exchange ◽  
High Curie Temperature ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Double Exchange Interaction ◽  
Half Metals

High Curie temperature in two-dimensional ferromagnetic half-metals is attainable via double-exchange interaction.

Multiferroic vanadium phosphide monolayer with ferromagnetic half-metallicity and topological Dirac states

2021 ◽  
Author(s):  
Xiaoyu Xuan ◽  
Menghao Wu ◽  
Zhuhua Zhang ◽  
Wanlin Guo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Device Applications

Ferroelasticity, ferromagnetism, half-metallicity, and topological Dirac states are compelling properties highly sought in two-dimensional (2D) materials for advanced device applications. Here, we report first-principles prediction of a dynamically and thermally...

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