scholarly journals Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces

2018 ◽  
Vol 8 (12) ◽  
pp. 2336 ◽  
Author(s):  
Bo Wu ◽  
Haishen Huang ◽  
Guangdong Zhou ◽  
Yu Feng ◽  
Ying Chen ◽  
...  
Keyword(s):  
Spin Polarization ◽  
First Principle ◽  
Half Metallicity ◽  
Half Metallic ◽  
Atomic Magnetic Moment ◽  
First Principle Calculations ◽  
Metal Atoms ◽  
Interface Structures ◽  
The Ideal

In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti2CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy–Mg bond was found to be much longer than that of the alloy–O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal” half-metallicity observed in the bulk had been destroyed. In TiAl–Mg and AlAl–O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti2CoAl/MgO(100) heterojunction at low temperature.

Half-metallic ferromagnetism in Wurtzite MS (M = Li, Na, and K)

2012 ◽  
Vol 90 (6) ◽  
pp. 531-536 ◽  
Author(s):  
M. Moradi ◽  
M. Rostami ◽  
M. Afshari
Keyword(s):  
Density Functional ◽  
Wurtzite Structure ◽  
First Principle ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Consistent Method ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The magnetic properties of MS (M = Li, Na, K) compounds in a Wurtzite structure at zero pressure are investigated by using first principle calculations and the pseudopotential self-consistent method based on density functional theory. It is shown that MS compounds in Wurtzite structure are half-metallic ferromagnets with a magnetic moment of μB per formula unit and half-metallic gaps of 0.24, 0.52, and 0.62 eV for LiS, NaS, and KS, respectively. We also consider the effect of pressure on the half-metallicity of these compounds and we find that LiS, NaS, and KS in Wurtzite structure maintain their half-metallicity up to lattice compressions of 9%, 37%, and 60%, respectively, and as a result one can grow them over the semiconductors in Wurtzite structures that are produced experimentally. These properties cause Wurtzite MS compounds to be appropriate choices to create useful devices in spintronics.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

scholarly journals Tunnel magnetoresistance effect and magnetic damping in half-metallic Heusler alloys

2011 ◽  
Vol 369 (1948) ◽  
pp. 3037-3053 ◽  
Author(s):  
M. Oogane ◽  
S. Mizukami
Keyword(s):  
Spin Polarization ◽  
High Spin ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
Magnetoresistance Effect ◽  
Half Metallicity ◽  
Half Metallic ◽  
Tunnel Magnetoresistance ◽  
Magnetic Damping ◽  
High Spin Polarization

Some full-Heusler alloys, such as Co 2 MnSi and Co 2 MnGe, are expected to be half-metallic ferromagnetic material, which has complete spin polarization. They are the most promising materials for realizing half-metallicity at room temperature owing to their high Curie temperature. We demonstrate a huge tunnel magnetoresistance effect in a magnetic tunnel junction using a Co 2 MnSi Heusler alloy electrode. This result proves high spin polarization of the Heusler alloy. We also demonstrate a small magnetic damping constant in Co 2 FeAl epitaxial film. The very high spin polarization and small magnetic constant of Heusler alloys will be a great advantage for future spintronic device applications.

Screen the half-metallic X2Y (Al/Si) full-Heusler alloys based on the first-principle calculations

2021 ◽  
Vol 193 ◽  
pp. 110391
Author(s):  
Yutong Li ◽  
Jingchuan Zhu ◽  
Ramesh Paudel ◽  
Jingtao Huang ◽  
Fei Zhou
Keyword(s):  
Heusler Alloys ◽  
First Principle ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Full Heusler ◽  
Full Heusler Alloys

Role of H impurity as compensating center in BiFeO3 by first-principle calculations

2021 ◽  
Vol 96 (12) ◽  
pp. 125813
Author(s):  
Shaan Ameer ◽  
Kajal Jindal ◽  
Monika Tomar ◽  
Vinay Gupta ◽  
Pradip K Jha
Keyword(s):  
First Principle ◽  
First Principle Calculations
Sign in / Sign up

Export Citation Format

Share Document