A Novel Theoretical Prediction of Electronic Structure, Phase Stability, and Half-Metallic Ferromagnetic Behavior of New Quaternary RhFeTiZ (Z = Al, Si) Heusler Alloys

2016 ◽  
Vol 29 (11) ◽  
pp. 2953-2959 ◽  
Author(s):  
Samiha Dergal ◽  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Souheyla Mamoun ◽  
Abdelkrim Elhasnaïne Merad
Keyword(s):  
Electronic Structure ◽  
Theoretical Prediction ◽  
Phase Stability ◽  
Heusler Alloys ◽  
Ferromagnetic Behavior ◽  
Half Metallic ◽  
Structure Phase

scholarly journals The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

2016 ◽  
Vol 34 (4) ◽  
pp. 905-915 ◽  
Author(s):  
M. Rahmoune ◽  
A. Chahed ◽  
A. Amar ◽  
H. Rozale ◽  
A. Lakdja ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Heusler Alloys ◽  
Band Gaps ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Energy Bands ◽  
Half Metallicity ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

Tailoring the electronic structure of half-metallic Heusler alloys

2009 ◽  
Vol 80 (14) ◽  
Author(s):  
P. Klaer ◽  
M. Kallmayer ◽  
C. G. F. Blum ◽  
T. Graf ◽  
J. Barth ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Heusler Alloys ◽  
Half Metallic

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in $$\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}$$ Sr 1 - x V x O

2017 ◽  
Vol 16 (3) ◽  
pp. 542-547 ◽  
Author(s):  
Mohamed Berber ◽  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Yesim Mogulkoc ◽  
Adlane Sayede ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ferromagnetic Behavior ◽  
Half Metallic

scholarly journals Electronic structure, phase stability, and chemical bonding inTh2AlandTh2AlH4

2002 ◽  
Vol 65 (7) ◽  
Author(s):  
P. Vajeeston ◽  
R. Vidya ◽  
P. Ravindran ◽  
H. Fjellvåg ◽  
A. Kjekshus ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Chemical Bonding ◽  
Structure Phase

Crystal structure, phase stability, and electronic structure of Ti-Al intermetallics:Ti3Al

1991 ◽  
Vol 43 (3) ◽  
pp. 1940-1947 ◽  
Author(s):  
T. Hong ◽  
T. J. Watson-Yang ◽  
X.-Q. Guo ◽  
A. J. Freeman ◽  
T. Oguchi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Phase Stability ◽  
Structure Phase

Electronic structure, magnetism and phase stability of isostructural Ga2MnCo–Ga2MnV Heusler alloys from first principles

2014 ◽  
Vol 89 ◽  
pp. 130-136 ◽  
Author(s):  
Jiahua Chen ◽  
Enke Liu ◽  
Xin Qi ◽  
Hongzhi Luo ◽  
Wenhong Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
Heusler Alloys
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