Band-structure calculations of the half-metallic ferromagnetism and structural stability of full- and half-Heusler phases

2004 ◽  
Vol 70 (20) ◽  
Author(s):  
T. Block ◽  
M. J. Carey ◽  
B. A. Gurney ◽  
O. Jepsen
Keyword(s):  
Band Structure ◽  
Structural Stability ◽  
Half Metallic ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

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.

Ab initio electronic band structure calculations of half-metallic c alcium pnictides

2007 ◽  
Vol 244 (12) ◽  
pp. 4643-4650 ◽  
Author(s):  
G. Jaiganesh ◽  
R. D. Eithiraj ◽  
G. Kalpana ◽  
M. Rajagopalan
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Half Metallic ◽  
Band Structure Calculations ◽  
Structure Calculations

Two-dimensional stable Mn based half metal and antiferromagnets promising for spintronics

Nanoscale ◽  
2020 ◽  
Vol 12 (23) ◽  
pp. 12490-12496 ◽  
Author(s):  
Bingwen Zhang ◽  
Guang Song ◽  
Jie Sun ◽  
Jiancai Leng ◽  
Cheng Zhang ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Band Structure ◽  
Monte Carlo Simulations ◽  
Room Temperature ◽  
Mechanical Stability ◽  
Two Dimensional ◽  
Half Metallic ◽  
Half Metal ◽  
Band Structure Calculations ◽  
Structure Calculations

By phonon band structure calculations and Monte Carlo simulations, we propose that 2D MnSi and MnC0.5Si0.5 monolayers could exhibit mechanical stability and room temperature half-metallic properties.

scholarly journals Effect of (0001) Strain on the Electronic and Magnetic Properties of the Half-Metallic Ferromagnet Fe2Si

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Wang Chen ◽  
Ruijie Li ◽  
Yanhui Liu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Fermi Surface ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metallic Ferromagnet ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The electronic and magnetic properties of the half-metallic ferromagnet Fe2Si under (0001) strain have been evaluated by the first-principles density functional theory method. The spin-up band structure shows that bulk Fe2Si has metallic character, whereas the spin-down band structure shows that bulk Fe2Si is an S-L indirect band gap of 0.518 eV in the vicinity of Fermi surface. Indirect-to-direct band gaps and an unstable-to-stable transition are observed in bulk Fe2Si as strain is applied. In the range −11% to 11% (excluding zero strain), bulk Fe2Si has stable half-metallic ferromagnetism, the spin polarization at the Fermi surface is 100%, and the magnetic moment of the Fe2Si unit cell is 4.0 μB. The density distribution shows that the spin states of bulk Fe2Si mainly come from the Fe1-3d and Fe3-3d states, indicating that bulk Fe2Si has spin-polarized ferromagnetism. The half-metallic ferromagnetism of bulk Fe2Si is mainly caused by d–d exchange and p–d hybridization, which are not sensitive to strain. It is very important to investigate the effect of changes in the lattice constant on the half-metallic ferromagnetic properties of bulk Fe2Si.

Sign in / Sign up

Export Citation Format

Share Document