First-Principles Investigation of Ti2.25Co0.75Si and Ti2.25Co0.75Si0.5X0.5 (X = As and Sb) Heusler Alloys: Spin-Polarized Electronic, Magnetic, and Mechanical Properties

2020 ◽  
Author(s):  
Yue Wang ◽  
Yuan Liu ◽  
Haolei Cheng ◽  
Liying Wang
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
Spin Polarized

Thermoelectric and mechanical properties of XHfSn (X=Ni, Pd and Pt) semiconducting Half-heusler alloys: A first-principles study

2021 ◽  
Vol 26 ◽  
pp. e00539
Author(s):  
Jonah Nagura ◽  
Timothy M. Ashani ◽  
Paul O. Adebambo ◽  
F. Ayedun ◽  
Gboyega A. Adebayo
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Study

scholarly journals Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36680-36689
Author(s):  
M. Ram ◽  
A. Saxena ◽  
Abeer E. Aly ◽  
A. Shankar
Keyword(s):  
Mechanical Properties ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

scholarly journals Highly spin-polarized electronic structure and magnetic properties of Mn2.25Co0.75Al1−xGex Heusler alloys: first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (38) ◽  
pp. 22556-22569
Author(s):  
Yue Wang ◽  
Liying Wang ◽  
Wenbo Mi
Keyword(s):  
First Principles ◽  
Heusler Alloys ◽  
Lattice Deformation ◽  
First Principles Calculations ◽  
Easy Magnetization ◽  
Magnetization Direction ◽  
Spin Polarized ◽  
Out Of Plane ◽  
Plane Direction ◽  
Easy Magnetization Direction

The complete spin polarizations of Mn2.25Co0.75Al1−xGex are proved to be robust against stoichiometric defect and lattice deformation, whose easy magnetization direction can be manipulated from in-plane direction to out-of-plane one under uniaxial strain.

The Supercell Scaling Investigation of Magnetic Properties in Ni-Mn-X (X=Ga, In, Sn, Sb) Heusler Alloys by Means of First-principles Methods

2013 ◽  
Vol 1581 ◽  
Author(s):  
Vasiliy Buchelnikov ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Sergey Taskaev ◽  
Vladimir Khovaylo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Spin Polarized ◽  
Equilibrium Lattice Parameter ◽  
Quantum Espresso ◽  
Exchange Parameters

ABSTRACTIn this work we study the influence of supercell scaling on magnetic properties in Ni-Mn-X-Z alloys by means of ab initio calculations with the help of Quantum Espresso PWSCF package and the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code based on DFT approximation. It is shown that the supercell calculations for the equilibrium lattice parameter are coincided with the calculations for simple primitive lattice. The exchange parameters for Ni-Mn-X alloys obtained from supercell calculations are large than calculated for simple primitive lattice.

scholarly journals Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study

2019 ◽  
Vol 17 (4) ◽  
Author(s):  
Ashish Pathak
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Theoretical Data ◽  
Hexagonal Structure ◽  
Compound A ◽  
Plane Wave Method ◽  
Spin Polarized ◽  
Metallic Bonding ◽  
Directional Bonding ◽  
Pseudo Potential

The electronic structural and mechanical properties for hexagonal structure  of unpolarized TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature ( ) is higher for spin-polarized TiS2Cr.

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