First-principles calculations to investigate structural, elastic, electronic and magnetic properties of novel d half metallic half Heusler alloys XSrB (X=Be, Mg)

2022 ◽  
Vol 140 ◽  
pp. 107392
Author(s):  
A. Abada ◽  
N. Marbouh ◽  
A. Bentayeb
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

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 Ferrimagnetic half-metallic properties of Cr/Fe δ doped MoS2 monolayer

RSC Advances ◽  
2017 ◽  
Vol 7 (33) ◽  
pp. 20116-20122 ◽  
Author(s):  
M. D. Xie ◽  
C. G. Tan ◽  
Pan Zhou ◽  
J. G. Lin ◽  
L. Z. Sun
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Mos2 Monolayer

From first-principles calculations, Cr/Fe δ-type doping effectively modulates electronic and magnetic properties of monolayer MoS2. Compared with ferromagnetic half-metallic Fe δ-type doped MoS2, Cr and Fe alternately δ-type codoped MoS2 is ferrimagnetic and half-metallic.

Half-metallic and magnetic semiconducting behaviors of metal-doped blue phosphorus nanoribbons from first-principles calculations

2018 ◽  
Vol 20 (11) ◽  
pp. 7635-7642 ◽  
Author(s):  
Si-Cong Zhu ◽  
Cho-Tung Yip ◽  
Shun-Jin Peng ◽  
Kai-Ming Wu ◽  
Kai-Lun Yao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Metal Atom ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metal Doped ◽  
Blue Phosphorene

We investigate the electronic and magnetic properties of substitutional metal atom impurities in two-dimensional (2D) blue phosphorene nanoribbons using first-principles calculations.

scholarly journals First-principles investigation of half-metallic ferromagnetism of Fe2YSn (Y = Mn, Ti and V) Heusler alloys

2021 ◽  
Vol 24 (2) ◽  
pp. 23703
Author(s):  
M. Sayah ◽  
S. Zeffane ◽  
M. Mokhtari ◽  
F. Dahmane ◽  
L. Zekri ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Heusler Alloys ◽  
Type Structure ◽  
Spin Moment ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
The Density Functional Theory

In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg2CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3μB and 0μB at the equilibrium lattice constant for Fe2MnSn and Fe2TiSn respectively, which agrees with the Slater-Pauling rule of Mt= Zt-24. The study of electronic and magnetic properties proves that Fe2MnSn and Fe2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials.

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).

scholarly journals First-principles investigations of electronic and magnetic properties of Fe2V1-xCrxSi Heusler alloys

2021 ◽  
Vol 1849 (1) ◽  
pp. 012030
Author(s):  
P K Joshi ◽  
K Kumar ◽  
G Arora ◽  
D Mali ◽  
P K Jangid ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloys ◽  
Electronic And Magnetic Properties

scholarly journals Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (73) ◽  
pp. 44633-44640
Author(s):  
D. P. Rai ◽  
Lalrinkima ◽  
Lalhriatzuala ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
Heusler Alloy ◽  
Computational Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Full Heusler ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained using the first-principles computational method.

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