scholarly journals Effect of (0001) Strain on the Electronic and Magnetic Properties of the Half-Metallic Ferromagnet Fe2Si

2017 ◽  
Vol 2017 ◽  
pp. 1-7 ◽  
Author(s):  
Wang Chen ◽  
Ruijie Li ◽  
Yanhui Liu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Fermi Surface ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metallic Ferromagnet ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

The electronic and magnetic properties of the half-metallic ferromagnet Fe2Si under (0001) strain have been evaluated by the first-principles density functional theory method. The spin-up band structure shows that bulk Fe2Si has metallic character, whereas the spin-down band structure shows that bulk Fe2Si is an S-L indirect band gap of 0.518 eV in the vicinity of Fermi surface. Indirect-to-direct band gaps and an unstable-to-stable transition are observed in bulk Fe2Si as strain is applied. In the range −11% to 11% (excluding zero strain), bulk Fe2Si has stable half-metallic ferromagnetism, the spin polarization at the Fermi surface is 100%, and the magnetic moment of the Fe2Si unit cell is 4.0 μB. The density distribution shows that the spin states of bulk Fe2Si mainly come from the Fe1-3d and Fe3-3d states, indicating that bulk Fe2Si has spin-polarized ferromagnetism. The half-metallic ferromagnetism of bulk Fe2Si is mainly caused by d–d exchange and p–d hybridization, which are not sensitive to strain. It is very important to investigate the effect of changes in the lattice constant on the half-metallic ferromagnetic properties of bulk Fe2Si.

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.

scholarly journals Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

2020 ◽  
Vol 66 (5 Sept-Oct) ◽  
pp. 627
Author(s):  
S. Tab ◽  
A. Boudali ◽  
M. Berber ◽  
M. Driss khodja ◽  
O. Lhaj El Hachemi ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Ferromagnetic Phase ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
First Time ◽  
Metallic Ferromagnetism

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, elastic, electronic and magnetic properties of BBi0.75Mn0.125N0.125. The exchange and correlation potential are described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) + SOC coupled with TB-mBJ approaches. The studied structure show that the compound BBi0.75Mn0.125N0.125 is stable in ferromagnetic phase, the elastic property indicate that the structure is brittle and mechanically stable. The half metallic description is predicted with energy spin band gap in spin up channel. The structure attributed half-metallic ferromagnetism could be suitable for spintronics devices. To our knowledge, this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.

First-Principles Studies of Structural, Electronic and Magnetic Properties of the CrS, CrSe and CrTe Compounds

SPIN ◽  
2018 ◽  
Vol 08 (04) ◽  
pp. 1850019 ◽  
Author(s):  
A. Belkadi ◽  
K. O. Obodo ◽  
Y. Zaoui ◽  
H. Moulkhalwa ◽  
L. Beldi ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculation ◽  
Energy Structure ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

Using first-principles calculation within the generalized gradient approximation (GGA) and [Formula: see text] (Hubbard Coulomb onsite correction), we investigated the structural, electronic and magnetic properties of CrS, CrSe and CrTe compounds in different phases. We found that the NaCl phase is the lowest energy structure in comparison to the other investigated phases within the [Formula: see text] approach for CrS, CrSe and CrTe compounds. The CrX compounds investigated in the NaCl phase are all half-metallic ferromagnets with a net magnetic moment of 4.0[Formula: see text][Formula: see text] within the [Formula: see text] approximation. From the density of states profile and charge density distribution, the observed half-metallic ferromagnetism in the CrS, CrSe and CrTe compounds is due to the spin polarized 3[Formula: see text] orbitals of the Cr atoms. The observed stable half-metallic ferromagnetism in the NaCl phase of the CrS, CrSe and CrTe compounds should motivate further experimental studies on the possible application of these compounds as spintronic materials.

scholarly journals Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

2017 ◽  
Vol 4 (1) ◽  
pp. 60
Author(s):  
Prakash Sharma ◽  
Gopi Chandra Kaphle
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

<p class="Default">Heusler alloys have been of great interest because of their application in the field of modern technological applications. Electronic and magnetic properties of Co, Mn, Si and the Heusler alloy Co<sub>2</sub>MnSi have been studied using Density functional theory based Tight Binding Linear Muffin Tin Orbital with Atomic Sphere Approximation (TB-LMTO-ASA) approach. From the calculation lattice parameter of optimized structure of Co, Mn, Si and Co<sub>2</sub>MnSi are found to be 2.52Å, 3.49Å, 5.50Å, 5.53Å respectively. Band structure calculations show that Co and Mn are metallic, Si as semi-conducting while the Heusler alloy Co<sub>2</sub>MnSi as half-metallic in nature with band gap 0.29eV. The charge density plot indicates major bonds in Co<sub>2</sub>MnSi are ionic in nature. Magnetic property has been studied using the density of states (DOS), indicating that Co and Co2MnSi are magnetic with magnetic moments 2.85μ<sub>B</sub> and 4.91μ<sub>B</sub> respectively. The contribution of orbital in band structure, DOS and magnetic moments are due to d-orbital of Co and Mn and little from s and p-orbital of Si in Co<sub>2</sub>MnSi alloy.</p><p><strong>Journal of Nepal Physical Society</strong><em><br /></em>Volume 4, Issue 1, February 2017, Page: 60-66</p>

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).

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