Magnetic coupling properties of two-dimensional SiC with nonmetal atoms adsorbed: Density functional calculations

2017 ◽  
Vol 57 (2) ◽  
pp. 021301 ◽  
Author(s):  
Min Luo ◽  
Hong Hu Yin ◽  
Yu Hao Shen
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Two Dimensional

scholarly journals Data-driven studies of magnetic two-dimensional materials

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Trevor David Rhone ◽  
Wei Chen ◽  
Shaan Desai ◽  
Steven B. Torrisi ◽  
Daniel T. Larson ◽  
...  
Keyword(s):  
Machine Learning ◽  
Dft Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Magnetic Ordering ◽  
Magnetic Behavior ◽  
Data Driven ◽  
Two Dimensional ◽  
Computationally Efficient ◽  
Data Driven Approach

Abstract We use a data-driven approach to study the magnetic and thermodynamic properties of van der Waals (vdW) layered materials. We investigate monolayers of the form $$\hbox {A}_2\hbox {B}_2\hbox {X}_6$$ A 2 B 2 X 6 , based on the known material $$\hbox {Cr}_2\hbox {Ge}_2\hbox {Te}_6$$ Cr 2 Ge 2 Te 6 , using density functional theory (DFT) calculations and machine learning methods to determine their magnetic properties, such as magnetic order and magnetic moment. We also examine formation energies and use them as a proxy for chemical stability. We show that machine learning tools, combined with DFT calculations, can provide a computationally efficient means to predict properties of such two-dimensional (2D) magnetic materials. Our data analytics approach provides insights into the microscopic origins of magnetic ordering in these systems. For instance, we find that the X site strongly affects the magnetic coupling between neighboring A sites, which drives the magnetic ordering. Our approach opens new ways for rapid discovery of chemically stable vdW materials that exhibit magnetic behavior.

scholarly journals Charge-induced electromechanical actuation of Mo- and W-dichalcogenide monolayers

RSC Advances ◽  
2018 ◽  
Vol 8 (67) ◽  
pp. 38667-38672 ◽  
Author(s):  
Vuong Van Thanh ◽  
Nguyen Tuan Hung ◽  
Do Van Truong
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hole Doping ◽  
First Principle ◽  
Two Dimensional ◽  
Electromechanical Properties ◽  
Charge Doping ◽  
Electromechanical Actuation

Using first-principle density functional calculations, we investigate electromechanical properties of two-dimensional MX2 (M = Mo, W; X = S, Se, Te) monolayers with the 1H and 1T structures as a function of charge doping for both electron and hole doping.

Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {ReIV–MII} (M = Mn, Fe, Co, Ni and Cu) single chain magnets

2016 ◽  
Vol 45 (19) ◽  
pp. 8201-8214 ◽  
Author(s):  
Saurabh Kumar Singh ◽  
Kuduva R. Vignesh ◽  
Velloth Archana ◽  
Gopalan Rajaraman
Keyword(s):  
Magnetic Anisotropy ◽  
Exchange Interaction ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Single Chain ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Single Chain Magnets

Density functional calculations have been performed on a series of {ReIV–MII} (M = Mn(1), Fe(2), Co(3), Ni(4), Cu(5)) complexes to compute the magnetic exchange interaction between the ReIV and MII ions, and understand the mechanism of magnetic coupling in this series.

scholarly journals Tailoring the magnetic ordering of the Cr4O5/Fe(001) surface via a controlled adsorption of C60 organic molecules.

2020 ◽  
Author(s):  
Federico Orlando ◽  
Guido Fratesi ◽  
Giovanni Onida ◽  
Simona Achilli
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Molecular Layer ◽  
Magnetic Coupling ◽  
Magnetic Ordering ◽  
Magnetic Interaction ◽  
High Symmetry ◽  
Two Dimensional ◽  
Adsorption Sites ◽  
Controlled Adsorption

We analyse the spinterface formed by a C60 molecular layer on a Fe(001) surface covered by a two-dimensional Cr4O5 layer. We consider different geometries, by combining the high symmetry adsorption sites of the surface with three possible orientations of the molecules in a fully relaxed Density Functional Theory calculation.We show that the local hybridization between the electronic states of the Cr4O5 layer and those of the organic molecules is able to modify the magnetic coupling of the Cr atoms. Both the intra-layer and the inter-layer magnetic interaction is indeed driven by O atoms of the two-dimensional oxide. We demonstrate that the C60 adsorption on the energetically most stable site turns the ferromagnetic intra-layer coupling into an antiferromagnetic one, and that antiferromagnetic to ferromagnetic switching and spin patterning of the substrate are made possible by adsorption on other sites.

Enhanced ferromagnetic properties of Cu doped two-dimensional GaN monolayer

2015 ◽  
Vol 26 (01) ◽  
pp. 1550009 ◽  
Author(s):  
Fayyaz Hussain ◽  
Y. Q. Cai ◽  
M. Junaid Iqbal Khan ◽  
Muhammad Imran ◽  
Muhammad Rashid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Coupling ◽  
First Principle ◽  
Two Dimensional ◽  
Functional Theory ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Cu Dopant

We demonstrate enhanced ferromagnetism in copper doped two-dimensional GaN monolayer ( GaN -ML). Our first principle calculation based on density functional theory predicted that nonmagnetic Cu -dopant with concentration of 6.25% to be ferromagnetic (FM) in 2D GaN layer which carries a magnetic moment of 2.0 μB per Cu atom and it is found to be long range magnetic coupling among the Cu -dopant. The Cu-dopant in 2D GaN -ML which can be explained in terms of p-d hybridization at Curie temperature and this dopant prefer the FM behavior in 2D GaN layer. Hence Cu doped 2D GaN layer shows strong magnetic properties so that it is a promising material in the field of spintronics.

First-principles investigation of the Schottky contact for the two-dimensional MoS2 and graphene heterostructure

RSC Advances ◽  
2016 ◽  
Vol 6 (65) ◽  
pp. 60271-60276 ◽  
Author(s):  
Biao Liu ◽  
Li-Juan Wu ◽  
Yu-Qing Zhao ◽  
Ling-Zhi Wang ◽  
Meng-Qiu Cai
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Schottky Contact ◽  
Two Dimensional

The electronic properties of an MoS2 and graphene heterostructure are investigated by density functional calculations.

scholarly journals 2D hybrid CrCl2(N2C4H4)2 with tunable ferromagnetic half-metallicity

2021 ◽  
Author(s):  
Wentao Hu ◽  
Ke Yang ◽  
Alessandro Stroppa ◽  
Alessandra Continenza ◽  
Hua Wu
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Dimensional ◽  
Half Metallicity ◽  
Spintronic Devices ◽  
Half Metal

Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic properties...

Sign in / Sign up

Export Citation Format

Share Document