scholarly journals Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect

2017 ◽  
Vol 122 (1) ◽  
pp. 013901 ◽  
Author(s):  
R. L. Zhang ◽  
L. Damewood ◽  
Y. J. Zeng ◽  
H. Z. Xing ◽  
C. Y. Fong ◽  
...  
Keyword(s):  
Structural Stability ◽  
Heusler Alloys ◽  
Spin Orbit

Structural stability, electronic and magnetic behaviour of spin-polarized YCoVZ (Z = Si, Ge) and YCoTiZ (Z = Si, Ge) Heusler alloys

2016 ◽  
Vol 183 ◽  
pp. 524-533 ◽  
Author(s):  
Muhammad Nasir Rasool ◽  
Altaf Hussain ◽  
Athar Javed ◽  
Muhammad Azhar Khan ◽  
F. Iqbal
Keyword(s):  
Structural Stability ◽  
Heusler Alloys ◽  
Magnetic Behaviour ◽  
Spin Polarized

Search of stable structures in cation deficient (V,Nb)CoSb half-Heusler alloys by an atomic cluster expansion

2021 ◽  
Author(s):  
Joaquin Miranda ◽  
Thomas Gruhn
Keyword(s):  
Structural Stability ◽  
Cluster Expansion ◽  
Heusler Alloys ◽  
Atomic Cluster ◽  
Wide Range ◽  
Stable Structures ◽  
Expansion Scheme

Using a cluster expansion scheme, we evaluate the structural stability of (V, Nb)CoSb half-Heusler alloys over a wide range of V and Nb concentrations when the alloy is simultaneously subject...

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Plane-wave pseudopotential study for the structural stability of Hf: The role of spin–orbit interaction

2011 ◽  
Vol 406 (9) ◽  
pp. 1744-1748 ◽  
Author(s):  
Hong Fang ◽  
Mu Gu ◽  
Bo Liu ◽  
Xiaolin Liu ◽  
Shiming Huang ◽  
...  
Keyword(s):  
Plane Wave ◽  
Structural Stability ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Spin Orbit Interaction

The influence of spin–orbit coupling on the band gap of Heusler alloys

2004 ◽  
Vol 16 (48) ◽  
pp. S5759-S5762 ◽  
Author(s):  
Ph Mavropoulos ◽  
I Galanakis ◽  
V Popescu ◽  
P H Dederichs
Keyword(s):  
Band Gap ◽  
Heusler Alloys ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Theoretical modeling of the singlet–triplet spin transition in different Ni(ii)-diketo-pyrphyrin-based metal–ligand octahedral complexes

2021 ◽  
Author(s):  
Alex-Adrian Farcaş ◽  
Attila Bende
Keyword(s):  
Charge Transfer ◽  
Structural Stability ◽  
Spin Transition ◽  
Theoretical Modeling ◽  
Coupled Cluster ◽  
Spin Orbit ◽  
Transfer Effects ◽  
Metal Ligand

The structural stability, charge transfer effects and strength of the spin–orbit couplings in different Ni(ii)–ligand complexes have been studied at the DFT (B3LYP and CAM-B3LYP) and coupled cluster (DLPNO-CCSD(T)) levels of theory.

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