FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

2010 ◽  
Vol 24 (08) ◽  
pp. 967-978 ◽  
Author(s):  
JINGSHAN QI ◽  
HAILIN YU ◽  
XUEFAN JIANG ◽  
DANING SHI
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

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).

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050013 ◽  
Author(s):  
Amina Aiche ◽  
Abdelkader Tadjer ◽  
Hadj Moulay Ahmed Mazouz ◽  
Bendouma Doumi ◽  
Houari Khachai
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Double Exchange ◽  
Ferromagnetic State ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

scholarly journals Prediction of electronic and half metallic properties of Mn2YSn (Y = Mo, Nb, Zr) Heusler alloys

2021 ◽  
Vol 24 (1) ◽  
pp. 13703
Author(s):  
S. Zeffane ◽  
M. Sayah ◽  
F. Dahmane ◽  
M. Mokhtari ◽  
L. Zekri ◽  
...  
Keyword(s):  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Type Structure ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Lattice Constants ◽  
Good Agreement

We investigate the structural, electronic and magnetic properties of the full Heusler compounds Mn2YSn (Y = Mo, Nb, Zr) by first- principles density functional theory using the generalized gradient approximation. It is found that the calculated lattice constants are in good agreement with the theoretical values. We observe that the Cu2MnAl-type structure is more stable than the Hg2CuTi type. The calculated total magnetic moments of Mn2NbSn and Mn2ZrSn are 1 μB and 2 μB at the equilibrium lattice constant of 6.18 Å and 6.31 Å, respectively, for the Cu2MnAl-type structure. Mn2MoSn have a metallic character in both Hg2CuTi and Cu2MnAl type structures. The total spin magnetic moment obeys the Slater-Pauling rule. Half-metal exhibits 100% spin polarization at the Fermi level. Thus, these alloys are promising magnetic candidates in spintronic devices.

ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Co2YZ(Y = Cr, Z = Al, Ga) TYPE HEUSLER COMPOUNDS: A FIRST PRINCIPLE STUDY

2012 ◽  
Vol 26 (08) ◽  
pp. 1250071 ◽  
Author(s):  
D. P. RAI ◽  
A. SHANKAR ◽  
SANDEEP ◽  
M. P. GHIMIRE ◽  
R. K. THAPA
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moments ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Heusler Compounds ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
3D Elements

The structural optimization was followed by the calculation of electronic structure and magnetic properties on Co 2 CrAl and Co 2 CrGa . The structure optimization was based on generalized gradient approximation (GGA). The calculation of electronic structure was based on full potential linear augmented plane wave (FPLAPW) method within local spin density approximation (LSDA). We studied the electronic structure and magnetic properties. Results of density of states (DOS) and band structures shows that Co 2 CrAl and Co 2 CrGa are half-metallic ferromagnets (HMFS). The calculated magnetic moments of Co 2 CrAl and Co 2 CrGa are 2.915 and 3.075 μ B , respectively. We have calculated the onsite d–d coulomb and exchange interaction (U) For 3d elements like Co and Cr . The strongly localized d states were treated with LSDA+U method.

Electronic Structure and Spin-Injection of Co-Based Heusler Alloy/ Semiconductor Junctions

2011 ◽  
Vol 470 ◽  
pp. 54-59
Author(s):  
Hiroyoshi Itoh ◽  
Syuta Honda ◽  
Junichiro Inoue
Keyword(s):  
Electronic Structure ◽  
Heusler Alloy ◽  
Spin Injection ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Growth Direction ◽  
Layer By Layer ◽  
Half Metallicity ◽  
Half Metallic ◽  
Layer Stacking

The electronic structures of Co-based Heusler alloys with nonstoichiometric atomic compositions as well as those at the interface of semiconductor junctions are investigated using first principles band calculations. It is shown that the electronic structure of a Co-based Heusler alloy is half-metallic, even for nonstoichiometric but Co-rich compositions, whereas the half-metallicity is lost for Co-poor compositions. It is also shown that magnetic moments at the interface of Co2MnSi/ Si junctions are sensitive to the growth direction and interface structure of the junctions. Efficient spin-injection into Si can be achieved by using a (111)-oriented Co-rich Heusler alloy and controlling the layer-by-layer stacking sequence at the interface.

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.

THE FIRST PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MnXY (X = Ru, Rh AND Y = Ga, Ge, Sb) ALLOYS

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
Author(s):  
S. M. MONIRI ◽  
Z. NOURBAKHSH ◽  
M. MOSTAJABODAAVATI
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Local Magnetic Moment ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

The structural, electronic and magnetic properties of MnXY ( X = Ru , Rh and Y = Ga , Ge , Sb ) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U eff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA + U with the Slater–Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

Electronic Structure and Magnetic Properties of OsCrMnSb and IrCrMnSb from Ab Initio Calculations

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050031
Author(s):  
F. Z. Abderrahim ◽  
T. Ouahrani ◽  
M. Dergal ◽  
A. Mahmmoudi
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Mechanical Stability ◽  
Heusler Alloys ◽  
Spin Orbit Coupling ◽  
Density Of State ◽  
Half Metallicity ◽  
Half Metallic ◽  
Structure Calculations

The structural, elastic, electronic and magnetic properties of quaternary OsCrMnSb and IrCrMnSb Heusler alloys are performed employing ab initio electronic structure calculations. It has been identified that the YI type is the most stable structure among the three configurations for both OsCrMnSb and IrCrMnSb alloys in the magnetic state. The calculated cubic elastic constants show that these alloys fulfill the mechanical stability criteria. The band structures and density of state calculations reveal the half-metallic (HM) behavior of these alloys with a direct gap, and the half-metallicity is rather originated from the Cr-d states. Results on magnetic properties suggest that OsCrMnSb and IrCrMnSb are HM antiferromagnets. However, the inclusion of spin–orbit coupling affects strongly the IrCrMnSb alloy, losing its HM nature.

Electronic Structures and Magnetism of DO3-Type Heusler Alloys Rh3M (M=Al, Ga, In, Si)

2014 ◽  
Vol 644-650 ◽  
pp. 4880-4883
Author(s):  
L Zhang ◽  
M.X. Hao ◽  
Y.C. Gao ◽  
X. Gao
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
First Principle ◽  
Half Metallic ◽  
Lattice Constants ◽  
First Principle Calculations

We investigate the electronic structure and magnetism of DO3-type Heusler alloys Rh3M (M = Al, Ga, In, Si) using the first-principle calculations. The Rh3Si have been predicted to be half-metallic ferromagent at their equilibrium lattice constants. The effect of lattice parameters on the electronic structure and magnetic properties is also discussed in detail.

Electronic Structure and Magnetic Properties of Ga-Doped Heusler Alloy Co2FeSi

2011 ◽  
Vol 130-134 ◽  
pp. 1430-1434 ◽  
Author(s):  
Yu Feng ◽  
Bo Wu ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Doping Concentration ◽  
Magnetic Moments ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Heusler Compound ◽  
Lattice Constants ◽  
The Density Functional Theory

Using GGA+U (UCo=2.1eV, UFe=2.5eV) scheme based on the density functional theory (DFT), we investigate the electronic structure, magnetism and half-metallic stability of Ga-doped Heusler compound Co2FeSi. We find that the lattice constants and total magnetic moments in per unit respectively obey the Vegard’s rule and the Slater-Pauling rule well. The most stable half-metallicity occurs at doping concentration x=0.5 due to the Fermi level is situated slightly above the middle of the spin-down gap. Our studies also indicate that the RKKY-type exchange mechanism plays a dominating role in determining the magnetism of HMFs.

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