Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

2018 ◽  
Vol 32 (07) ◽  
pp. 1850098 ◽  
Author(s):  
Yan-Ni Wen ◽  
Peng-Fei Gao ◽  
Ming-Gang Xia ◽  
Sheng-Li Zhang
Keyword(s):  
Structural Stability ◽  
Density Functional ◽  
2D Materials ◽  
Two Dimensional ◽  
Spin Filter ◽  
Half Metallic ◽  
Hexagonal Ring ◽  
Electrical And Magnetic Properties ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in [Formula: see text] MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Half-metallic properties in Co2XSn (X = Ti, V and Cr) full-Heusler compound

2019 ◽  
Vol 34 (02) ◽  
pp. 2050028 ◽  
Author(s):  
H. Abbassa ◽  
A. Labdelli ◽  
S. Meskine ◽  
Y. Benaissa Cherif ◽  
A. Boukortt
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Heusler Alloys ◽  
Electronic Band ◽  
Half Metallic ◽  
Lattice Constants ◽  
Half Metal ◽  
Wide Range ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

First-principles calculations based on density functional theory (DFT) confirm the half-metallic ferromagnetism in both [Formula: see text] and [Formula: see text], and the nearly half-metallic ferromagnetism in [Formula: see text] Heusler alloys with the [Formula: see text]-type structure [Formula: see text]. The electronic band structures and density of states (DOS) calculations of the [Formula: see text] and [Formula: see text] compounds show that the spin-up electrons are metallic, whereas the spin-down bands are semiconducting with a gap of 0.47 eV and 0.53 eV, respectively, with 0.21 eV and 0.36 eV as a spin-flip gap, respectively. The [Formula: see text] and [Formula: see text] Heusler were half-metal compounds with magnetic moment of [Formula: see text] and [Formula: see text] at the equilibrium lattice constants [Formula: see text] Å and [Formula: see text] Å, respectively, which agrees with the Slater–Pauling rule, and have 100% polarization for a wide range of lattice parameters. The [Formula: see text] is a nearly half-metal (NHF) compound with magnetic moment of [Formula: see text] and 92.9% polarization at the equilibrium lattice constants [Formula: see text] Å and acquire half-metal behavior under the pressure 16.70 GPa.

scholarly journals Hole-doping-induced half-metallic ferromagnetism in a highly-air-stable PdSe2 monolayer under uniaxial stress

2018 ◽  
Vol 6 (25) ◽  
pp. 6792-6798 ◽  
Author(s):  
Shi-Hao Zhang ◽  
Bang-Gui Liu
Keyword(s):  
High Temperature ◽  
Uniaxial Stress ◽  
Ferromagnetic Materials ◽  
Hole Doping ◽  
Two Dimensional ◽  
Half Metallic ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic applications.

scholarly journals Ferromagnetism With High Curie Temperature of Cu Doped LiMgN New Dilute Magnetic Semiconductors

2021 ◽  
Vol 7 ◽  
Author(s):  
Junquan Deng ◽  
Wuqing Yang ◽  
Aiyuan Hu ◽  
Peng Yu ◽  
Yuting Cui ◽  
...  
Keyword(s):  
Curie Temperature ◽  
Density Functional ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Magnetic Moments ◽  
Dilute Magnetic Semiconductors ◽  
Mean Field Approximation ◽  
Half Metallic ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

New diluted magnetic semiconductors represented by Li(Zn,Mn)As with decoupled charge and spin doping have received much attention due to their potential applications for spintronics. However, their low Curie temperature seriously restricts the wide application of these spintronic devices. In this work, the electronic structures, ferromagnetic properties, formation energy, and Curie temperature of Cu doped LiMgN and the corresponding Li deficient system are calculated by using the first principles method based on density functional theory, combined with Heisenberg model in the Mean-Field Approximation. We find that the Cu doped systems have high temperature ferromagnetism, and the highest Curie temperature is up to 573K, much higher than the room temperature. Li(Mg0.875Cu0.125)N is a half metallic ferromagnet and its net magnetic moments are 2.0 μв. When Li is deficient, the half metallic ferromagnetism becomes stronger, the magnetic moments increase to 3.0 μв. The bonding and differential charge density indicate that the half metallic ferromagnetism can be mainly attributed to the strong hybridization between N 2p and doped Cu 3d orbitals. The results show that Cu doped LiMgN is a kind of ideal new dilute magnetic semiconductor that will benefit potential spintronics applications.

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